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CHEMDIV-ZINC03651446

 MMsINC code: MMs00914121
Type: Neutral
Formula: C15H11F4NO2
SMILES:   Fc1c(C(O)=O)c(Nc2ccc(cc2C)C)c(F)c(F)c1F
InChI:   InChI=1/C15H11F4NO2/c1-6-3-4-8(7(2)5-6)20-14-9(15(21)22)10(16)11(17)12(18)13(14)19/h3-5,20H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.25 g/mol  logS: -4.78891  SlogP: 4.30164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162898  Sterimol/B1: 3.91582  Sterimol/B2: 4.36657  Sterimol/B3: 4.88285
  Sterimol/B4: 4.89878  Sterimol/L: 13.5782 
 
 Surface and Volume Properties
  Accessible surface: 486.681  Positive charged surface: 241.216  Negative charged surface: 245.466  Volume: 254.75
  Hydrophobic surface: 390.518  Hydrophilic surface: 96.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00914122
CHEMDIV-ZINC03651446