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PUBCHEM-ZINC06093036

 MMsINC code: MMs03539237
Type: Neutral
Formula: C12H8ClNO2
SMILES:   Clc1ccc(Oc2ccc(N=O)cc2)cc1
InChI:   InChI=1/C12H8ClNO2/c13-9-1-5-11(6-2-9)16-12-7-3-10(14-15)4-8-12/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.654 g/mol  logS: -4.35882  SlogP: 4.5302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930413  Sterimol/B1: 2.37018  Sterimol/B2: 2.90271  Sterimol/B3: 4.05214
  Sterimol/B4: 4.52339  Sterimol/L: 14.2072 
 
 Surface and Volume Properties
  Accessible surface: 428.541  Positive charged surface: 167.487  Negative charged surface: 261.054  Volume: 205.625
  Hydrophobic surface: 419.431  Hydrophilic surface: 9.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.