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CHEMBRIDGE-ZINC00315101

 MMsINC code: MMs00607337
Type: Neutral
Formula: C14H12ClNO2
SMILES:   Clc1ccc(cc1)Cc1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C14H12ClNO2/c1-10-2-7-14(16(17)18)9-12(10)8-11-3-5-13(15)6-4-11/h2-7,9H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.708 g/mol  logS: -5.4997  SlogP: 4.14739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145611  Sterimol/B1: 2.39427  Sterimol/B2: 3.56089  Sterimol/B3: 4.18691
  Sterimol/B4: 7.44392  Sterimol/L: 13.666 
 
 Surface and Volume Properties
  Accessible surface: 458.18  Positive charged surface: 183.332  Negative charged surface: 274.848  Volume: 239.5
  Hydrophobic surface: 375.573  Hydrophilic surface: 82.607
 
 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.