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PUBCHEM-ZINC04955724

 MMsINC code: MMs03186117
Type: Neutral
Formula: C12H9F3O2
SMILES:   FC(F)(F)C(=O)CC(=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/h1-7H,8H2/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.196 g/mol  logS: -3.49187  SlogP: 3.2103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0117516  Sterimol/B1: 2.63657  Sterimol/B2: 2.63955  Sterimol/B3: 3.4237
  Sterimol/B4: 4.42671  Sterimol/L: 15.1324 
 
 Surface and Volume Properties
  Accessible surface: 445.372  Positive charged surface: 175.588  Negative charged surface: 269.784  Volume: 204
  Hydrophobic surface: 271.291  Hydrophilic surface: 174.081
 
 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


MMs03186118
PUBCHEM-ZINC04955724