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PUBCHEM-ZINC06093386

 MMsINC code: MMs03539620
Type: Neutral
Formula: C13H7ClF3NO2
SMILES:   Clc1cc(ccc1-c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChI:   InChI=1/C13H7ClF3NO2/c14-12-7-9(13(15,16)17)3-6-11(12)8-1-4-10(5-2-8)18(19)20/h1-7H

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Potential Energy
Epot(MMFF94)=84.9917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.651 g/mol  logS: -6.39233  SlogP: 5.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383351  Sterimol/B1: 2.097  Sterimol/B2: 3.41916  Sterimol/B3: 3.70372
  Sterimol/B4: 4.51683  Sterimol/L: 14.3981 
 
 Surface and Volume Properties
  Accessible surface: 461.545  Positive charged surface: 127.943  Negative charged surface: 329.41  Volume: 228.625
  Hydrophobic surface: 275.141  Hydrophilic surface: 186.404
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.