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PUBCHEM-ZINC04592641

 MMsINC code: MMs03139080
Type: Neutral
Formula: C8H5Cl2NO2
SMILES:   ClC(Cl)=Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H5Cl2NO2/c9-8(10)5-6-2-1-3-7(4-6)11(12)13/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.039 g/mol  logS: -4.30656  SlogP: 3.4797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249815  Sterimol/B1: 2.15971  Sterimol/B2: 2.56299  Sterimol/B3: 3.41418
  Sterimol/B4: 5.93299  Sterimol/L: 12.521 
 
 Surface and Volume Properties
  Accessible surface: 371.608  Positive charged surface: 98.5499  Negative charged surface: 273.058  Volume: 168.375
  Hydrophobic surface: 283.114  Hydrophilic surface: 88.494
 
 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.