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PUBCHEM-ZINC05962506

 MMsINC code: MMs03462761
Type: Neutral
Formula: C17H17F3N2O3
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc(NC(=O)C)cc2)C#CCC(C)C
InChI:   InChI=1/C17H17F3N2O3/c1-10(2)5-4-8-16(17(18,19)20)13-9-12(21-11(3)23)6-7-14(13)22-15(24)25-16/h6-7,9-10H,5H2,1-3H3,(H,21,23)(H,22,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=61.5943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.328 g/mol  logS: -5.87334  SlogP: 4.74561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827016  Sterimol/B1: 3.00348  Sterimol/B2: 4.40001  Sterimol/B3: 5.35006
  Sterimol/B4: 7.15142  Sterimol/L: 14.6641 
 
 Surface and Volume Properties
  Accessible surface: 577.611  Positive charged surface: 314.814  Negative charged surface: 262.797  Volume: 305.5
  Hydrophobic surface: 316.338  Hydrophilic surface: 261.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.