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PUBCHEM-ZINC04430781

 MMsINC code: MMs03121109
Type: Tautomer
Formula: C8H9F3O2
SMILES:   FC(F)(F)C(=O)\C=C(\O)/C=C(C)C
InChI:   InChI=1/C8H9F3O2/c1-5(2)3-6(12)4-7(13)8(9,10)11/h3-4,12H,1-2H3/b6-4+

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Potential Energy
Epot(MMFF94)=84.4723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.152 g/mol  logS: -2.34181  SlogP: 2.9458  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0527551  Sterimol/B1: 2.32102  Sterimol/B2: 3.04748  Sterimol/B3: 3.10518
  Sterimol/B4: 4.62063  Sterimol/L: 10.9745 
 
 Surface and Volume Properties
  Accessible surface: 365.514  Positive charged surface: 168.803  Negative charged surface: 196.71  Volume: 159.625
  Hydrophobic surface: 191.876  Hydrophilic surface: 173.638
 
 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:


MMs03121108
PUBCHEM-ZINC04430781