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PUBCHEM-ZINC05962508

 MMsINC code: MMs03462763
Type: Neutral
Formula: C15H13F4NO2
SMILES:   Fc1c2c(NC(OC2(C#CCC(C)C)C(F)(F)F)=O)ccc1
InChI:   InChI=1/C15H13F4NO2/c1-9(2)5-4-8-14(15(17,18)19)12-10(16)6-3-7-11(12)20-13(21)22-14/h3,6-7,9H,5H2,1-2H3,(H,20,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=40.6809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.266 g/mol  logS: -5.95887  SlogP: 4.92631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896013  Sterimol/B1: 2.49653  Sterimol/B2: 4.25275  Sterimol/B3: 5.07619
  Sterimol/B4: 6.11767  Sterimol/L: 14.1581 
 
 Surface and Volume Properties
  Accessible surface: 495.86  Positive charged surface: 255.27  Negative charged surface: 240.59  Volume: 261.125
  Hydrophobic surface: 284.853  Hydrophilic surface: 211.007
 
 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.