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PUBCHEM-ZINC01529453

 MMsINC code: MMs02812896
Type: Ionized
Formula: C6H4O5-2
SMILES:   O=C(C\C=C\C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1-

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Potential Energy
Epot(MMFF94)=47.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.093 g/mol  logS: -0.82221  SlogP: -2.9984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648962  Sterimol/B1: 2.45882  Sterimol/B2: 2.52359  Sterimol/B3: 3.1402
  Sterimol/B4: 4.41797  Sterimol/L: 11.3887 
 
 Surface and Volume Properties
  Accessible surface: 317.977  Positive charged surface: 124.838  Negative charged surface: 193.139  Volume: 126.25
  Hydrophobic surface: 64.9649  Hydrophilic surface: 253.0121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02812893
PUBCHEM-ZINC01529453