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PUBCHEM-ZINC01529385

 MMsINC code: MMs02812876
Type: Neutral
Formula: C6H6O5
SMILES:   OC(=O)CC(=O)\C=C/C(O)=O
InChI:   InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-

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Potential Energy
Epot(MMFF94)=33.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.109 g/mol  logS: -0.30131  SlogP: -0.329  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0295298  Sterimol/B1: 2.40224  Sterimol/B2: 2.52373  Sterimol/B3: 3.09956
  Sterimol/B4: 3.98221  Sterimol/L: 11.2889 
 
 Surface and Volume Properties
  Accessible surface: 323.638  Positive charged surface: 182.67  Negative charged surface: 140.968  Volume: 128.875
  Hydrophobic surface: 117.28  Hydrophilic surface: 206.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02812877
PUBCHEM-ZINC01529385