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COMGENEX-ZINC06739659

 MMsINC code: MMs01198531
Type: Neutral
Formula: C18H14F3NO2
SMILES:   FC(F)(F)c1ccccc1C(CC(O)=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H14F3NO2/c19-18(20,21)15-7-3-1-5-11(15)13(9-17(23)24)14-10-22-16-8-4-2-6-12(14)16/h1-8,10,13,22H,9H2,(H,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.309 g/mol  logS: -4.28658  SlogP: 5.1048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325378  Sterimol/B1: 3.63996  Sterimol/B2: 4.86611  Sterimol/B3: 4.99433
  Sterimol/B4: 5.55467  Sterimol/L: 12.9791 
 
 Surface and Volume Properties
  Accessible surface: 503.44  Positive charged surface: 252.299  Negative charged surface: 247.251  Volume: 286.125
  Hydrophobic surface: 316.422  Hydrophilic surface: 187.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01198532
COMGENEX-ZINC06739659