3D structure for 2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHYLPROPANOIC ACID (DB08077)

195347
  -OEChem-10051721143D

41 42  0     0  0  0  0  0  0999 V2000
   -6.0179    3.2157   -0.1013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.9966   -1.7721    0.4800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7265   -0.0169   -0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440    0.6591    1.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    0.5406   -1.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    1.0169   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -1.1083   -0.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -0.9004   -0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4559    0.2119    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659   -1.0498    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4273    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -0.2860   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    0.4829    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640   -1.6023   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    0.7583   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.8342   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -1.8770   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    0.4835   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -0.3723    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -0.2005   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601   -1.2358    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746    0.9969   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7673    1.5173    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528   -0.7156    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8564    0.6609    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -0.9893    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695   -1.2138    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499   -1.9408    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    2.2795    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4851    1.7506    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    1.2300    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708   -2.4267   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.7863   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -2.9090   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590    1.3445   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -2.0914   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -1.9120    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605    0.8318    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -2.3082    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765    1.7131   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8646    1.0667    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 13  2  0  0  0  0
  6 20  2  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 36  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08077

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(OC1=CC=C(NC(=O)NC2=CC(Cl)=CC(Cl)=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)

> <INCHI_KEY>
OYJPTSMWFKGZJM-UHFFFAOYSA-N

> <FORMULA>
C17H16Cl2N2O4

> <MOLECULAR_WEIGHT>
383.226

> <EXACT_MASS>
382.048712424

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998011693826866

> <JCHEM_AVERAGE_POLARIZABILITY>
37.62086330198544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[(3,5-dichlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.648586684666666

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.363697749567063

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3841183635678487

> <JCHEM_PKA_STRONGEST_BASIC>
-4.410402948013055

> <JCHEM_POLAR_SURFACE_AREA>
87.66

> <JCHEM_REFRACTIVITY>
97.41739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-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 2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHYLPROPANOIC ACID (DB08077)

Structure for 2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHYLPROPANOIC ACID (DB08077)