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PUBCHEM-ZINC06094063

 MMsINC code: MMs03540225
Type: Ionized
Formula: C11H9ClNO2-
SMILES:   Clc1cc2c([nH]cc2CCC(=O)[O-])cc1
InChI:   InChI=1/C11H10ClNO2/c12-8-2-3-10-9(5-8)7(6-13-10)1-4-11(14)15/h2-3,5-6,13H,1,4H2,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.651 g/mol  logS: -2.58231  SlogP: 1.50377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673848  Sterimol/B1: 2.99219  Sterimol/B2: 3.07442  Sterimol/B3: 4.6198
  Sterimol/B4: 5.44325  Sterimol/L: 12.0956 
 
 Surface and Volume Properties
  Accessible surface: 410.685  Positive charged surface: 183.841  Negative charged surface: 222.122  Volume: 196.25
  Hydrophobic surface: 269.846  Hydrophilic surface: 140.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03540224
PUBCHEM-ZINC06094063