3D structure for 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid (DB07282)

44129627
  -OEChem-10051720593D

29 29  0     0  0  0  0  0  0999 V2000
   -1.1038    1.1920   -0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.8588   -1.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -1.7102    1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -1.3981   -0.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    2.0310   -1.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339    0.9124   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -0.4116   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    1.4041   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    0.5069    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    1.3499    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -1.2980    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.4634    2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -0.8606    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    1.8537   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -0.9489    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -2.2272   -2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    2.4530   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322    1.1865   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    0.7422    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035    0.6591    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    2.3791    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -2.3396    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    0.8040    3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -1.5500    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    2.4334   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -2.4091   -3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199   -2.9013   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681   -2.4391   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -2.6529    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07282

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC=C1\C=N/OCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b12-8-

> <INCHI_KEY>
HNYXMVDBRIIJGT-WQLSENKSSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.2252

> <EXACT_MASS>
223.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994668656928595

> <JCHEM_AVERAGE_POLARIZABILITY>
22.812919396661762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(Z)-[(2-methoxyphenyl)methylidene]amino]oxy}propanoic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.3135135713218569

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7293502124205706

> <JCHEM_PKA_STRONGEST_BASIC>
2.801692578752658

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
58.193200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-01 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 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid (DB07282)

Structure for 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid (DB07282)