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ACROSORGANICS-ZINC04521703

 MMsINC code: MMs00018339
Type: Ionized
Formula: C6H4O4-2
SMILES:   O=C([O-])\C=C/C=C/C(=O)[O-]
InChI:   InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1+,4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.17236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.094 g/mol  logS: -1.11476  SlogP: -2.4014  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.75412e-08  Sterimol/B1: 2.09708  Sterimol/B2: 2.09753  Sterimol/B3: 2.94541
  Sterimol/B4: 3.51579  Sterimol/L: 11.8599 
 
 Surface and Volume Properties
  Accessible surface: 314.179  Positive charged surface: 110.202  Negative charged surface: 203.977  Volume: 120
  Hydrophobic surface: 86.9645  Hydrophilic surface: 227.2145
 
 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:


MMs00018338
ACROSORGANICS-ZINC04521703