Mrv1909 02132017562D          

 14 15  0  0  0  0            999 V2000
   -1.4543   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -1.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    1.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    1.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02758

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)

> <INCHI_KEY>
GOLXRNDWAUTYKT-UHFFFAOYSA-N

> <FORMULA>
C11H11NO2

> <MOLECULAR_WEIGHT>
189.2105

> <EXACT_MASS>
189.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9936877802935817

> <JCHEM_AVERAGE_POLARIZABILITY>
20.00041471857803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.154324763333333

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.175193522886932

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8029322038078455

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
53.05310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-3-phenyllactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02758

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01908

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indolepropionic acid

> <SYNONYMS>
1H-Indole-3-propionic acid; 3-(3-Indole)propionic acid; 3-(3-Indolyl)propanoic acid; 3-(3-Indolyl)propionic acid; 3-(Indol-3-yl)propionic acid; 3-indolepropionic acid; beta-Indolylpropionate; Indole-3-propionic acid; Indolylpropionic acid

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