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PUBCHEM-ZINC05828154

 MMsINC code: MMs03403713
Type: Neutral
Formula: C7H6O6
SMILES:   OC(=O)C(=O)\C(=C/CC=O)\C(O)=O
InChI:   InChI=1/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h2-3H,1H2,(H,10,11)(H,12,13)/b4-2+

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Potential Energy
Epot(MMFF94)=34.8393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.119 g/mol  logS: -0.34345  SlogP: -0.7599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157336  Sterimol/B1: 3.14203  Sterimol/B2: 3.67162  Sterimol/B3: 4.15042
  Sterimol/B4: 4.90881  Sterimol/L: 10.2127 
 
 Surface and Volume Properties
  Accessible surface: 351.853  Positive charged surface: 187.632  Negative charged surface: 164.22  Volume: 149.375
  Hydrophobic surface: 66.7747  Hydrophilic surface: 285.0783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03403714
PUBCHEM-ZINC05828154