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COMGENEX-ZINC06736318

 MMsINC code: MMs01198245
Type: Ionized
Formula: C20H17F3NO2-
SMILES:   FC(F)(F)c1ccccc1C(CC(=O)[O-])c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C20H18F3NO2/c1-2-12-6-5-8-14-16(11-24-19(12)14)15(10-18(25)26)13-7-3-4-9-17(13)20(21,22)23/h3-9,11,15,24H,2,10H2,1H3,(H,25,26)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.355 g/mol  logS: -5.22272  SlogP: 4.33247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240514  Sterimol/B1: 2.44771  Sterimol/B2: 3.74094  Sterimol/B3: 5.15889
  Sterimol/B4: 8.012  Sterimol/L: 13.4067 
 
 Surface and Volume Properties
  Accessible surface: 556.949  Positive charged surface: 270.612  Negative charged surface: 285.766  Volume: 323.125
  Hydrophobic surface: 349.351  Hydrophilic surface: 207.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01198244
COMGENEX-ZINC06736318