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PUBCHEM-ZINC03756559

 MMsINC code: MMs03071222
Type: Neutral
Formula: C15H14F3NO2
SMILES:   FC(F)(F)c1c2nc(cc(c2ccc1)C(O)=O)C(C)(C)C
InChI:   InChI=1/C15H14F3NO2/c1-14(2,3)11-7-9(13(20)21)8-5-4-6-10(12(8)19-11)15(16,17)18/h4-7H,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.276 g/mol  logS: -3.91807  SlogP: 4.5608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927888  Sterimol/B1: 2.21559  Sterimol/B2: 4.89362  Sterimol/B3: 5.12787
  Sterimol/B4: 6.58145  Sterimol/L: 12.211 
 
 Surface and Volume Properties
  Accessible surface: 468.936  Positive charged surface: 236.168  Negative charged surface: 228.18  Volume: 257.625
  Hydrophobic surface: 235.708  Hydrophilic surface: 233.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03071223
PUBCHEM-ZINC03756559