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PUBCHEM-ZINC03756558

 MMsINC code: MMs03071220
Type: Neutral
Formula: C14H12F3NO2
SMILES:   FC(F)(F)c1c2nc(cc(c2ccc1)C(O)=O)C(C)C
InChI:   InChI=1/C14H12F3NO2/c1-7(2)11-6-9(13(19)20)8-4-3-5-10(12(8)18-11)14(15,16)17/h3-7H,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.249 g/mol  logS: -3.7163  SlogP: 4.3867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829126  Sterimol/B1: 2.05729  Sterimol/B2: 3.45242  Sterimol/B3: 4.71013
  Sterimol/B4: 7.47571  Sterimol/L: 11.9973 
 
 Surface and Volume Properties
  Accessible surface: 460.31  Positive charged surface: 229.797  Negative charged surface: 225.121  Volume: 237.125
  Hydrophobic surface: 229.971  Hydrophilic surface: 230.339
 
 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


MMs03071221
PUBCHEM-ZINC03756558