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PUBCHEM-ZINC05974350

 MMsINC code: MMs03470009
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1654 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: 0.0855772  Sterimol/B1: 2.512  Sterimol/B2: 2.85034  Sterimol/B3: 4.08958
  Sterimol/B4: 6.3389  Sterimol/L: 13.2533 
 
 Surface and Volume Properties
  Accessible surface: 452.108  Positive charged surface: 159.813  Negative charged surface: 292.295  Volume: 231.75
  Hydrophobic surface: 195.643  Hydrophilic surface: 256.465
 
 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