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PUBCHEM-ZINC05963424

MMsINC code: MMs03463813

Type: Neutral
Formula: C17H16F3NO2
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc(cc2)C(C)C)C#CC1CC1
InChI:   InChI=1/C17H16F3NO2/c1-10(2)12-5-6-14-13(9-12)16(17(18,19)20,23-15(22)21-14)8-7-11-3-4-11/h5-6,9-11H,3-4H2,1-2H3,(H,21,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=56.9907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.314 g/mol  logS: -6.55099  SlogP: 5.27451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143404  Sterimol/B1: 2.89011  Sterimol/B2: 3.25822  Sterimol/B3: 4.5798
  Sterimol/B4: 8.04757  Sterimol/L: 13.0957 
 
 Surface and Volume Properties
  Accessible surface: 550.144  Positive charged surface: 292.441  Negative charged surface: 257.703  Volume: 286.5
  Hydrophobic surface: 294.578  Hydrophilic surface: 255.566
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.