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PUBCHEM-ZINC05972808

 MMsINC code: MMs03468336
Type: Neutral
Formula: C14H11F4NO2
SMILES:   Fc1c2c(NC(OC2(C#CCCC)C(F)(F)F)=O)ccc1
InChI:   InChI=1/C14H11F4NO2/c1-2-3-4-8-13(14(16,17)18)11-9(15)6-5-7-10(11)19-12(20)21-13/h5-7H,2-3H2,1H3,(H,19,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=35.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.239 g/mol  logS: -5.44365  SlogP: 4.68031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828708  Sterimol/B1: 2.53481  Sterimol/B2: 4.46034  Sterimol/B3: 4.70851
  Sterimol/B4: 5.52771  Sterimol/L: 14.1579 
 
 Surface and Volume Properties
  Accessible surface: 481.678  Positive charged surface: 243.916  Negative charged surface: 237.762  Volume: 245.375
  Hydrophobic surface: 281.538  Hydrophilic surface: 200.14
 
 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.