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PUBCHEM-ZINC05975573

 MMsINC code: MMs03471073
Type: Neutral
Formula: C17H15F3N2O2
SMILES:   FC(F)(F)C(=O)N\N=C(/C)\c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C17H15F3N2O2/c1-12(21-22-16(23)17(18,19)20)14-7-9-15(10-8-14)24-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,22,23)/b21-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.313 g/mol  logS: -4.97768  SlogP: 4.3544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459259  Sterimol/B1: 2.06297  Sterimol/B2: 3.27548  Sterimol/B3: 3.33559
  Sterimol/B4: 8.38221  Sterimol/L: 17.177 
 
 Surface and Volume Properties
  Accessible surface: 580.869  Positive charged surface: 269.389  Negative charged surface: 311.48  Volume: 294.75
  Hydrophobic surface: 400.447  Hydrophilic surface: 180.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.