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NCID-ZINC01664513

 MMsINC code: MMs02300728
Type: Neutral
Formula: C12H8ClNO3
SMILES:   Clc1cc([N+](=O)[O-])ccc1Oc1ccccc1
InChI:   InChI=1/C12H8ClNO3/c13-11-8-9(14(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.653 g/mol  logS: -4.69211  SlogP: 4.0405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858803  Sterimol/B1: 3.2727  Sterimol/B2: 3.37074  Sterimol/B3: 3.49031
  Sterimol/B4: 5.9986  Sterimol/L: 13.6 
 
 Surface and Volume Properties
  Accessible surface: 432.177  Positive charged surface: 167.771  Negative charged surface: 264.406  Volume: 212
  Hydrophobic surface: 351.361  Hydrophilic surface: 80.816
 
 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.