3D structure for (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID (DB07675)

447458
  -OEChem-10051721073D

56 59  0     1  0  0  0  0  0999 V2000
   -5.3374    1.3664   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033   -2.0942    1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    0.9556   -1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6719    0.2028    1.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8765    0.3763   -1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477   -0.2266    0.6757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -1.0598    1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    1.1752    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268   -0.8260   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726   -1.3132    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753    1.9402    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111    0.0018   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934   -1.2931   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133    1.8734    1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -2.1966   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -1.5045    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.1540   -0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2695    3.3381    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3286   -0.5157   -1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -1.9000    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    3.2722    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013   -2.7178   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -1.3153   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -1.8921    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    4.0035    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731   -1.8793   -1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -1.5137   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070   -2.0905    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1711    0.2512   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    2.3142   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    3.1136   -2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893   -2.0115    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -0.6123    2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602   -0.3431    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -1.8537   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -1.5740   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -1.9841    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    1.3587    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -2.8998   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613    0.5547    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692    3.9090   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0826    0.1407   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824    3.7887    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285   -3.7831   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994   -1.0191   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175   -2.0405    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173    5.0886    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1586   -2.2873   -2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -1.3850   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -2.3914    2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603    2.4504   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    2.7115   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132    4.1710   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628    2.7326   -3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    3.0253   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6502    0.2747    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 56  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 21  1  0  0  0  0
 14 38  1  0  0  0  0
 15 22  1  0  0  0  0
 15 39  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 29  1  0  0  0  0
 17 40  1  0  0  0  0
 18 25  1  0  0  0  0
 18 41  1  0  0  0  0
 19 26  1  0  0  0  0
 19 42  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 25  2  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 22 44  1  0  0  0  0
 23 27  1  0  0  0  0
 23 45  1  0  0  0  0
 24 28  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07675

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WMUIIGVAWPWQAW-DEOSSOPVSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CC1=CC=C(OCCN2C3=C(OC4=C2C=CC=C4)C=CC=C3)C=C1)(OCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1

> <INCHI_KEY>
WMUIIGVAWPWQAW-DEOSSOPVSA-N

> <FORMULA>
C25H25NO5

> <MOLECULAR_WEIGHT>
419.4697

> <EXACT_MASS>
419.173272915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994636622253266

> <JCHEM_AVERAGE_POLARIZABILITY>
44.661971900556104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-ethoxy-3-{4-[2-(10H-phenoxazin-10-yl)ethoxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
5.019124122999999

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7296714118881154

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5702234070586862

> <JCHEM_POLAR_SURFACE_AREA>
68.23

> <JCHEM_REFRACTIVITY>
117.07650000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID (DB07675)

Structure for (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID (DB07675)