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PUBCHEM-ZINC06567495

 MMsINC code: MMs03801480
Type: Neutral
Formula: C14H9F4NO2
SMILES:   Fc1cc2c(NC(OC2(C#CC2CC2)C(F)(F)F)=O)cc1
InChI:   InChI=1/C14H9F4NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=46.7759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.223 g/mol  logS: -5.34161  SlogP: 4.29021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103582  Sterimol/B1: 2.87316  Sterimol/B2: 3.11081  Sterimol/B3: 4.14064
  Sterimol/B4: 7.45107  Sterimol/L: 12.9735 
 
 Surface and Volume Properties
  Accessible surface: 468.777  Positive charged surface: 208.551  Negative charged surface: 260.227  Volume: 238.125
  Hydrophobic surface: 260.419  Hydrophilic surface: 208.358
 
 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.