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PUBCHEM-ZINC03138961

 MMsINC code: MMs03000497
Type: Neutral
Formula: C8H8ClNO2
SMILES:   Clc1cc([N+](=O)[O-])c(cc1C)C
InChI:   InChI=1/C8H8ClNO2/c1-5-3-6(2)8(10(11)12)4-7(5)9/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.61 g/mol  logS: -3.23034  SlogP: 2.86504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396447  Sterimol/B1: 2.40991  Sterimol/B2: 2.47719  Sterimol/B3: 2.50228
  Sterimol/B4: 6.10334  Sterimol/L: 10.2332 
 
 Surface and Volume Properties
  Accessible surface: 350.557  Positive charged surface: 139.584  Negative charged surface: 210.973  Volume: 160.75
  Hydrophobic surface: 277.011  Hydrophilic surface: 73.546
 
 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.