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PUBCHEM-ZINC03756559

 MMsINC code: MMs03071223
Type: Ionized
Formula: C15H13F3NO2-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.268 g/mol  logS: -4.17852  SlogP: 3.2261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969537  Sterimol/B1: 2.3958  Sterimol/B2: 4.91909  Sterimol/B3: 5.44958
  Sterimol/B4: 5.74205  Sterimol/L: 12.2566 
 
 Surface and Volume Properties
  Accessible surface: 466.938  Positive charged surface: 208.361  Negative charged surface: 253.963  Volume: 257.5
  Hydrophobic surface: 247.825  Hydrophilic surface: 219.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03071222
PUBCHEM-ZINC03756559