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PUBCHEM-ZINC01854186

 MMsINC code: MMs02827455
Type: Neutral
Formula: C12H10ClNO2
SMILES:   Clc1cc(Oc2ccc(NO)cc2)ccc1
InChI:   InChI=1/C12H10ClNO2/c13-9-2-1-3-12(8-9)16-11-6-4-10(14-15)5-7-11/h1-8,14-15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.67 g/mol  logS: -3.42615  SlogP: 3.9334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976671  Sterimol/B1: 2.50355  Sterimol/B2: 3.26253  Sterimol/B3: 4.13679
  Sterimol/B4: 5.11704  Sterimol/L: 15.1342 
 
 Surface and Volume Properties
  Accessible surface: 441.552  Positive charged surface: 218.025  Negative charged surface: 223.527  Volume: 211.625
  Hydrophobic surface: 358.816  Hydrophilic surface: 82.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.