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PUBCHEM-ZINC06567300

 MMsINC code: MMs03801292
Type: Neutral
Formula: C14H9F4NO2
SMILES:   Fc1c2c(NC(OC2(C#CC2CC2)C(F)(F)F)=O)ccc1
InChI:   InChI=1/C14H9F4NO2/c15-9-2-1-3-10-11(9)13(14(16,17)18,21-12(20)19-10)7-6-8-4-5-8/h1-3,8H,4-5H2,(H,19,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=42.83 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: 0.129473  Sterimol/B1: 2.85629  Sterimol/B2: 3.22097  Sterimol/B3: 4.4073
  Sterimol/B4: 7.35866  Sterimol/L: 13.0092 
 
 Surface and Volume Properties
  Accessible surface: 470.556  Positive charged surface: 216.095  Negative charged surface: 254.461  Volume: 237
  Hydrophobic surface: 259.307  Hydrophilic surface: 211.249
 
 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.