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PUBCHEM-ZINC02135421

MMsINC code: MMs02874812

Type: Neutral
Formula: C15H10F3NO2
SMILES:   FC(F)(F)c1ccccc1-c1cc(ccc1)CON=C=O
InChI:   InChI=1/C15H10F3NO2/c16-15(17,18)14-7-2-1-6-13(14)12-5-3-4-11(8-12)9-21-19-10-20/h1-8H,9H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.244 g/mol  logS: -4.87494  SlogP: 4.7177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0794275  Sterimol/B1: 2.5105  Sterimol/B2: 2.6883  Sterimol/B3: 3.85767
  Sterimol/B4: 7.12064  Sterimol/L: 14.6985 
 
 Surface and Volume Properties
  Accessible surface: 497.261  Positive charged surface: 240.308  Negative charged surface: 253.804  Volume: 247.75
  Hydrophobic surface: 289.779  Hydrophilic surface: 207.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.