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ENAMINE-ZINC02641437

 MMsINC code: MMs01269360
Type: Neutral
Formula: C13H8ClF3N2O2
SMILES:   Clc1ncc(cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C13H8ClF3N2O2/c14-11-6-1-8(7-18-11)12(20)19-9-2-4-10(5-3-9)21-13(15,16)17/h1-7H,(H,19,20)

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Potential Energy
Epot(MMFF94)=79.0966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.666 g/mol  logS: -4.33161  SlogP: 4.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168906  Sterimol/B1: 2.10977  Sterimol/B2: 2.82659  Sterimol/B3: 3.49678
  Sterimol/B4: 4.7074  Sterimol/L: 17.7903 
 
 Surface and Volume Properties
  Accessible surface: 496.551  Positive charged surface: 188.636  Negative charged surface: 307.915  Volume: 244.25
  Hydrophobic surface: 317.003  Hydrophilic surface: 179.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.