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PUBCHEM-ZINC06525014

 MMsINC code: MMs03783042
Type: Neutral
Formula: C14H8F5NO2
SMILES:   Fc1c2c(NC(OC2(C#CC2CC2)C(F)(F)F)=O)ccc1F
InChI:   InChI=1/C14H8F5NO2/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,22-12(21)20-9)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)=45.4128 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: 0.129981  Sterimol/B1: 2.80425  Sterimol/B2: 4.44236  Sterimol/B3: 4.82401
  Sterimol/B4: 6.05805  Sterimol/L: 13.008 
 
 Surface and Volume Properties
  Accessible surface: 474.105  Positive charged surface: 208.551  Negative charged surface: 265.554  Volume: 239.25
  Hydrophobic surface: 263.305  Hydrophilic surface: 210.8
 
 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.