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PUBCHEM-ZINC03757624

 MMsINC code: MMs03072203
Type: Ionized
Formula: C14H13ClNO2-
SMILES:   Clc1c2c(nc(cc2C(=O)[O-])C(C)C)c(cc1)C
InChI:   InChI=1/C14H14ClNO2/c1-7(2)11-6-9(14(17)18)12-10(15)5-4-8(3)13(12)16-11/h4-7H,1-3H3,(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.716 g/mol  logS: -3.81496  SlogP: 2.68352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102267  Sterimol/B1: 2.07204  Sterimol/B2: 3.64732  Sterimol/B3: 3.64995
  Sterimol/B4: 8.502  Sterimol/L: 12.0975 
 
 Surface and Volume Properties
  Accessible surface: 468.266  Positive charged surface: 238.543  Negative charged surface: 223.757  Volume: 244
  Hydrophobic surface: 348.991  Hydrophilic surface: 119.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03072202
PUBCHEM-ZINC03757624