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PUBCHEM-ZINC03756558

 MMsINC code: MMs03071221
Type: Ionized
Formula: C14H11F3NO2-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.241 g/mol  logS: -3.97675  SlogP: 3.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988924  Sterimol/B1: 2.38694  Sterimol/B2: 4.47125  Sterimol/B3: 4.90991
  Sterimol/B4: 6.26589  Sterimol/L: 12.0163 
 
 Surface and Volume Properties
  Accessible surface: 466.395  Positive charged surface: 202.871  Negative charged surface: 257.269  Volume: 237.625
  Hydrophobic surface: 246.202  Hydrophilic surface: 220.193
 
 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:


MMs03071220
PUBCHEM-ZINC03756558