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PUBCHEM-ZINC06084130

 MMsINC code: MMs03533694
Type: Ionized
Formula: C10H7O4-
SMILES:   OC(=O)\C=C/c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C10H8O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/p-1/b5-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.162 g/mol  logS: -2.08995  SlogP: 0.1479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119586  Sterimol/B1: 2.56274  Sterimol/B2: 2.91821  Sterimol/B3: 3.54344
  Sterimol/B4: 6.06327  Sterimol/L: 12.23 
 
 Surface and Volume Properties
  Accessible surface: 373.825  Positive charged surface: 176.364  Negative charged surface: 197.461  Volume: 169
  Hydrophobic surface: 195.919  Hydrophilic surface: 177.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03533693
PUBCHEM-ZINC06084130