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KEYORGANICS-ZINC01387683

 MMsINC code: MMs02097351
Type: Neutral
Formula: C16H12ClF3N2O2
SMILES:   Clc1cc(cnc1Oc1ccc(NC(=O)C(C)=C)cc1)C(F)(F)F
InChI:   InChI=1/C16H12ClF3N2O2/c1-9(2)14(23)22-11-3-5-12(6-4-11)24-15-13(17)7-10(8-21-15)16(18,19)20/h3-8H,1H2,2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=84.8189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.731 g/mol  logS: -4.72682  SlogP: 5.3722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478083  Sterimol/B1: 2.5011  Sterimol/B2: 3.25828  Sterimol/B3: 3.7673
  Sterimol/B4: 6.76936  Sterimol/L: 17.5416 
 
 Surface and Volume Properties
  Accessible surface: 576.64  Positive charged surface: 251.794  Negative charged surface: 324.846  Volume: 292.625
  Hydrophobic surface: 393.101  Hydrophilic surface: 183.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.