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NCID-ZINC00611608

 MMsINC code: MMs02217535
Type: Neutral
Formula: C12H7Cl2NO3
SMILES:   Clc1cc([N+](=O)[O-])ccc1Oc1cc(Cl)ccc1
InChI:   InChI=1/C12H7Cl2NO3/c13-8-2-1-3-10(6-8)18-12-5-4-9(15(16)17)7-11(12)14/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9696 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: 0.0927282  Sterimol/B1: 2.30462  Sterimol/B2: 4.63117  Sterimol/B3: 4.84781
  Sterimol/B4: 5.08567  Sterimol/L: 13.6091 
 
 Surface and Volume Properties
  Accessible surface: 461.125  Positive charged surface: 144.941  Negative charged surface: 316.184  Volume: 228
  Hydrophobic surface: 379.707  Hydrophilic surface: 81.418
 
 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.