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PUBCHEM-ZINC02598154

 MMsINC code: MMs02905654
Type: Neutral
Formula: C12H7Cl2NO3
SMILES:   Clc1cc(Oc2ccc([N+](=O)[O-])cc2)cc(Cl)c1
InChI:   InChI=1/C12H7Cl2NO3/c13-8-5-9(14)7-12(6-8)18-11-3-1-10(2-4-11)15(16)17/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.098 g/mol  logS: -5.4264  SlogP: 4.6939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125697  Sterimol/B1: 3.05426  Sterimol/B2: 4.73936  Sterimol/B3: 4.74911
  Sterimol/B4: 5.33252  Sterimol/L: 13.6151 
 
 Surface and Volume Properties
  Accessible surface: 462.211  Positive charged surface: 140.965  Negative charged surface: 321.245  Volume: 228.125
  Hydrophobic surface: 380.982  Hydrophilic surface: 81.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.