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PUBCHEM-ZINC06525326

 MMsINC code: MMs03783293
Type: Neutral
Formula: C14H8F5NO2
SMILES:   Fc1c2c(NC(OC2(C#CC2CC2)C(F)(F)F)=O)c(F)cc1
InChI:   InChI=1/C14H8F5NO2/c15-8-3-4-9(16)11-10(8)13(14(17,18)19,22-12(21)20-11)6-5-7-1-2-7/h3-4,7H,1-2H2,(H,20,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=46.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.213 g/mol  logS: -5.63659  SlogP: 4.42931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103245  Sterimol/B1: 2.50873  Sterimol/B2: 3.28247  Sterimol/B3: 3.73857
  Sterimol/B4: 7.78158  Sterimol/L: 13.2306 
 
 Surface and Volume Properties
  Accessible surface: 469.324  Positive charged surface: 207.895  Negative charged surface: 261.429  Volume: 240.875
  Hydrophobic surface: 263.883  Hydrophilic surface: 205.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.