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MAYBRIDGE-ZINC00111022

 MMsINC code: MMs02133438
Type: Neutral
Formula: C13H8ClF3O2
SMILES:   Clc1ccc(cc1-c1oc(cc1)C(=O)C)C(F)(F)F
InChI:   InChI=1/C13H8ClF3O2/c1-7(18)11-4-5-12(19-11)9-6-8(13(15,16)17)2-3-10(9)14/h2-6H,1H3

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Potential Energy
Epot(MMFF94)=61.9045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.652 g/mol  logS: -5.63474  SlogP: 5.1329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664221  Sterimol/B1: 2.55782  Sterimol/B2: 2.60583  Sterimol/B3: 3.80198
  Sterimol/B4: 6.88559  Sterimol/L: 13.1804 
 
 Surface and Volume Properties
  Accessible surface: 465.711  Positive charged surface: 174.593  Negative charged surface: 291.118  Volume: 228.5
  Hydrophobic surface: 317.212  Hydrophilic surface: 148.499
 
 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.