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PUBCHEM-ZINC03756575

 MMsINC code: MMs03071228
Type: Neutral
Formula: C19H14F3NO2
SMILES:   FC(F)(F)c1c2nc(cc(c2ccc1)C(O)=O)-c1ccc(cc1)CC
InChI:   InChI=1/C19H14F3NO2/c1-2-11-6-8-12(9-7-11)16-10-14(18(24)25)13-4-3-5-15(17(13)23-16)19(20,21)22/h3-10H,2H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.32 g/mol  logS: -6.38369  SlogP: 5.49267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211104  Sterimol/B1: 2.0284  Sterimol/B2: 3.65425  Sterimol/B3: 5.44463
  Sterimol/B4: 6.6608  Sterimol/L: 16.2881 
 
 Surface and Volume Properties
  Accessible surface: 552.736  Positive charged surface: 257.364  Negative charged surface: 282.935  Volume: 300.625
  Hydrophobic surface: 335.893  Hydrophilic surface: 216.843
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03071229
PUBCHEM-ZINC03756575