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PUBCHEM-ZINC05974350

 MMsINC code: MMs03470008
Type: Ionized
Formula: C13H8F3O5-
SMILES:   FC(F)(F)c1ccccc1C(=O)CC(=O)\C=C(/O)\C(=O)[O-]
InChI:   InChI=1/C13H9F3O5/c14-13(15,16)9-4-2-1-3-8(9)10(18)5-7(17)6-11(19)12(20)21/h1-4,6,19H,5H2,(H,20,21)/p-1/b11-6-

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Potential Energy
Epot(MMFF94)=41.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.196 g/mol  logS: -3.3958  SlogP: 1.3506  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108602  Sterimol/B1: 2.52537  Sterimol/B2: 3.00584  Sterimol/B3: 4.03946
  Sterimol/B4: 6.49075  Sterimol/L: 13.2626 
 
 Surface and Volume Properties
  Accessible surface: 459.817  Positive charged surface: 161.56  Negative charged surface: 298.257  Volume: 233.125
  Hydrophobic surface: 202.719  Hydrophilic surface: 257.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs03470005
PUBCHEM-ZINC05974350