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PUBCHEM-ZINC04955724

 MMsINC code: MMs03186118
Type: Tautomer
Formula: C12H9F3O2
SMILES:   FC(F)(F)C(=O)\C=C(\O)/C=C/c1ccccc1
InChI:   InChI=1/C12H9F3O2/c13-12(14,15)11(17)8-10(16)7-6-9-4-2-1-3-5-9/h1-8,16H/b7-6+,10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.196 g/mol  logS: -3.4585  SlogP: 3.693  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0113855  Sterimol/B1: 2.40929  Sterimol/B2: 2.80639  Sterimol/B3: 3.2009
  Sterimol/B4: 5.54357  Sterimol/L: 13.587 
 
 Surface and Volume Properties
  Accessible surface: 424.1  Positive charged surface: 167.211  Negative charged surface: 256.888  Volume: 204.5
  Hydrophobic surface: 249.226  Hydrophilic surface: 174.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03186117
PUBCHEM-ZINC04955724