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PUBCHEM-ZINC05974350

 MMsINC code: MMs03470010
Type: Ionized
Formula: C13H8F3O5-
SMILES:   FC(F)(F)c1ccccc1/C(/O)=C/C(/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/h1-6,17-18H,(H,20,21)/p-1/b7-6-,10-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.196 g/mol  logS: -3.36243  SlogP: 1.6767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0916854  Sterimol/B1: 2.46915  Sterimol/B2: 3.56838  Sterimol/B3: 3.83068
  Sterimol/B4: 6.18576  Sterimol/L: 15.3462 
 
 Surface and Volume Properties
  Accessible surface: 470.733  Positive charged surface: 176.978  Negative charged surface: 293.755  Volume: 232
  Hydrophobic surface: 210.736  Hydrophilic surface: 259.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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