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NCID-ZINC05053081

 MMsINC code: MMs02434388
Type: Neutral
Formula: C14H10ClNO2
SMILES:   Clc1ccccc1\C=C/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H10ClNO2/c15-14-4-2-1-3-12(14)8-5-11-6-9-13(10-7-11)16(17)18/h1-10H/b8-5-

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Potential Energy
Epot(MMFF94)=93.6081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.692 g/mol  logS: -5.47013  SlogP: 4.4186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131994  Sterimol/B1: 2.18987  Sterimol/B2: 3.07015  Sterimol/B3: 5.00713
  Sterimol/B4: 6.37883  Sterimol/L: 12.5914 
 
 Surface and Volume Properties
  Accessible surface: 440.943  Positive charged surface: 180.109  Negative charged surface: 260.834  Volume: 231.75
  Hydrophobic surface: 358.45  Hydrophilic surface: 82.493
 
 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.