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PUBCHEM-ZINC06093039

 MMsINC code: MMs03539240
Type: Neutral
Formula: C12H7Cl2NO2
SMILES:   Clc1cc(Cl)ccc1Oc1ccc(N=O)cc1
InChI:   InChI=1/C12H7Cl2NO2/c13-8-1-6-12(11(14)7-8)17-10-4-2-9(15-16)3-5-10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.099 g/mol  logS: -5.09311  SlogP: 5.1836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955791  Sterimol/B1: 2.34543  Sterimol/B2: 3.11683  Sterimol/B3: 4.18806
  Sterimol/B4: 5.61287  Sterimol/L: 14.1925 
 
 Surface and Volume Properties
  Accessible surface: 451.201  Positive charged surface: 147.878  Negative charged surface: 303.323  Volume: 219.875
  Hydrophobic surface: 442.091  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.