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PUBCHEM-ZINC03869744

 MMsINC code: MMs03078869
Type: Ionized
Formula: C8H6O6-2
SMILES:   O=C(\C=C\C(CC(=O)[O-])C=O)C(=O)[O-]
InChI:   InChI=1/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4-5H,3H2,(H,11,12)(H,13,14)/p-2/b2-1+/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=44.0909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.13 g/mol  logS: -0.61124  SlogP: -3.1833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11746  Sterimol/B1: 2.61435  Sterimol/B2: 3.21985  Sterimol/B3: 3.5197
  Sterimol/B4: 4.58891  Sterimol/L: 12.9816 
 
 Surface and Volume Properties
  Accessible surface: 376.656  Positive charged surface: 159.053  Negative charged surface: 217.603  Volume: 161.25
  Hydrophobic surface: 96.011  Hydrophilic surface: 280.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03078868
PUBCHEM-ZINC03869744