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PUBCHEM-ZINC05849571

 MMsINC code: MMs03415953
Type: Neutral
Formula: C16H15F3N2O2
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc(N(C)C)cc2)C#CC1CC1
InChI:   InChI=1/C16H15F3N2O2/c1-21(2)11-5-6-13-12(9-11)15(16(17,18)19,23-14(22)20-13)8-7-10-3-4-10/h5-6,9-10H,3-4H2,1-2H3,(H,20,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=69.0006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.302 g/mol  logS: -4.97404  SlogP: 4.21711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123694  Sterimol/B1: 2.85307  Sterimol/B2: 3.25705  Sterimol/B3: 4.36824
  Sterimol/B4: 8.78852  Sterimol/L: 13.2259 
 
 Surface and Volume Properties
  Accessible surface: 532.932  Positive charged surface: 314.671  Negative charged surface: 218.26  Volume: 283.25
  Hydrophobic surface: 322.58  Hydrophilic surface: 210.352
 
 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.