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PUBCHEM-ZINC02166024

 MMsINC code: MMs02878879
Type: Neutral
Formula: C16H15F3N2O2
SMILES:   FC(F)(F)c1cc(NC(=O)Nc2ccc(cc2)CCO)ccc1
InChI:   InChI=1/C16H15F3N2O2/c17-16(18,19)12-2-1-3-14(10-12)21-15(23)20-13-6-4-11(5-7-13)8-9-22/h1-7,10,22H,8-9H2,(H2,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.302 g/mol  logS: -4.14109  SlogP: 4.19567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385881  Sterimol/B1: 2.097  Sterimol/B2: 2.43406  Sterimol/B3: 4.88522
  Sterimol/B4: 5.80053  Sterimol/L: 18.6172 
 
 Surface and Volume Properties
  Accessible surface: 555.408  Positive charged surface: 291.64  Negative charged surface: 263.768  Volume: 280.75
  Hydrophobic surface: 339.034  Hydrophilic surface: 216.374
 
 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: no related molecules available.