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PUBCHEM-ZINC01406791

 MMsINC code: MMs02801242
Type: Neutral
Formula: C11H5Cl2NO4
SMILES:   Clc1cc([N+](=O)[O-])c(Cl)cc1-c1oc(cc1)C=O
InChI:   InChI=1/C11H5Cl2NO4/c12-8-4-10(14(16)17)9(13)3-7(8)11-2-1-6(5-15)18-11/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.07 g/mol  logS: -5.79655  SlogP: 3.9741  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.036694  Sterimol/B1: 2.28227  Sterimol/B2: 3.56679  Sterimol/B3: 3.87632
  Sterimol/B4: 5.54402  Sterimol/L: 13.9242 
 
 Surface and Volume Properties
  Accessible surface: 438.626  Positive charged surface: 152.943  Negative charged surface: 285.684  Volume: 214
  Hydrophobic surface: 292.16  Hydrophilic surface: 146.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.