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PUBCHEM-ZINC06472093

 MMsINC code: MMs03752645
Type: Ionized
Formula: C8H4O4-2
SMILES:   O=C([O-])c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.116 g/mol  logS: -1.84458  SlogP: -1.5864  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.41874e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09804  Sterimol/B3: 2.4339
  Sterimol/B4: 4.84151  Sterimol/L: 10.6557 
 
 Surface and Volume Properties
  Accessible surface: 316.497  Positive charged surface: 107.674  Negative charged surface: 208.824  Volume: 133.125
  Hydrophobic surface: 140.707  Hydrophilic surface: 175.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs03752644
PUBCHEM-ZINC06472093