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PUBCHEM-ZINC06092385

 MMsINC code: MMs03538488
Type: Neutral
Formula: C12H8ClNO2
SMILES:   Clc1cc(Oc2ccc(N=O)cc2)ccc1
InChI:   InChI=1/C12H8ClNO2/c13-9-2-1-3-12(8-9)16-11-6-4-10(14-15)5-7-11/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.395 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: 0.119437  Sterimol/B1: 2.52793  Sterimol/B2: 3.44029  Sterimol/B3: 4.01265
  Sterimol/B4: 5.20216  Sterimol/L: 14.4124 
 
 Surface and Volume Properties
  Accessible surface: 425.921  Positive charged surface: 165.357  Negative charged surface: 260.564  Volume: 204.75
  Hydrophobic surface: 417.094  Hydrophilic surface: 8.827
 
 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.