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CHEMBRIDGE-ZINC00467580

 MMsINC code: MMs00625417
Type: Neutral
Formula: C14H7ClF3NO4
SMILES:   Clc1cc(ccc1Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)C=O
InChI:   InChI=1/C14H7ClF3NO4/c15-10-5-8(7-20)1-3-12(10)23-13-4-2-9(14(16,17)18)6-11(13)19(21)22/h1-7H

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Potential Energy
Epot(MMFF94)=96.6781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.66 g/mol  logS: -5.75477  SlogP: 5.1833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0944026  Sterimol/B1: 2.44517  Sterimol/B2: 4.75444  Sterimol/B3: 5.13889
  Sterimol/B4: 5.87718  Sterimol/L: 14.1073 
 
 Surface and Volume Properties
  Accessible surface: 502.755  Positive charged surface: 163.132  Negative charged surface: 339.623  Volume: 258.125
  Hydrophobic surface: 259.641  Hydrophilic surface: 243.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.