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PUBCHEM-ZINC05459014

 MMsINC code: MMs03275935
Type: Tautomer
Formula: C19H17F3O2
SMILES:   FC(F)(F)c1cc(ccc1)C(\C(=C(\O)/C)\C(=O)C)c1ccccc1
InChI:   InChI=1/C19H17F3O2/c1-12(23)17(13(2)24)18(14-7-4-3-5-8-14)15-9-6-10-16(11-15)19(20,21)22/h3-11,18,23H,1-2H3/b17-12-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.337 g/mol  logS: -4.65448  SlogP: 5.5698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.265736  Sterimol/B1: 2.26423  Sterimol/B2: 3.70999  Sterimol/B3: 4.42873
  Sterimol/B4: 9.22978  Sterimol/L: 12.9547 
 
 Surface and Volume Properties
  Accessible surface: 528.314  Positive charged surface: 233.264  Negative charged surface: 295.05  Volume: 299.875
  Hydrophobic surface: 368.956  Hydrophilic surface: 159.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03275933
PUBCHEM-ZINC05459014