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KEYORGANICS-ZINC01402811

 MMsINC code: MMs02107638
Type: Neutral
Formula: C17H17F3N2O2
SMILES:   FC(F)(F)C(O)CN(Cc1ccccc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C17H17F3N2O2/c18-17(19,20)15(23)12-22(11-13-7-3-1-4-8-13)16(24)21-14-9-5-2-6-10-14/h1-10,15,23H,11-12H2,(H,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.329 g/mol  logS: -3.97055  SlogP: 4.3302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130765  Sterimol/B1: 2.912  Sterimol/B2: 3.01661  Sterimol/B3: 4.60159
  Sterimol/B4: 9.51345  Sterimol/L: 14.4966 
 
 Surface and Volume Properties
  Accessible surface: 552.247  Positive charged surface: 269.828  Negative charged surface: 282.419  Volume: 299.25
  Hydrophobic surface: 402.947  Hydrophilic surface: 149.3
 
 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


MMs02107639
KEYORGANICS-ZINC01402811