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PUBCHEM-ZINC05974351

 MMsINC code: MMs03470014
Type: Ionized
Formula: C12H8FO5-
SMILES:   Fc1ccccc1C(=O)CC(=O)\C=C(/O)\C(=O)[O-]
InChI:   InChI=1/C12H9FO5/c13-9-4-2-1-3-8(9)10(15)5-7(14)6-11(16)12(17)18/h1-4,6,16H,5H2,(H,17,18)/p-1/b11-6-

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Potential Energy
Epot(MMFF94)=34.5985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.189 g/mol  logS: -2.63423  SlogP: 0.1594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0886946  Sterimol/B1: 2.25667  Sterimol/B2: 2.4965  Sterimol/B3: 4.25131
  Sterimol/B4: 6.17854  Sterimol/L: 13.7994 
 
 Surface and Volume Properties
  Accessible surface: 432.761  Positive charged surface: 179.844  Negative charged surface: 252.917  Volume: 211.25
  Hydrophobic surface: 246.821  Hydrophilic surface: 185.94
 
 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:


MMs03470011
PUBCHEM-ZINC05974351