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PUBCHEM-ZINC06379080

 MMsINC code: MMs03692356
Type: Neutral
Formula: C8H8O6
SMILES:   O(C(=O)\C=C(\C=C\C(O)=O)/C(O)=O)C
InChI:   InChI=1/C8H8O6/c1-14-7(11)4-5(8(12)13)2-3-6(9)10/h2-4H,1H3,(H,9,10)(H,12,13)/b3-2+,5-4-

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Potential Energy
Epot(MMFF94)=21.3181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.146 g/mol  logS: -1.01162  SlogP: -0.1888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211085  Sterimol/B1: 2.72514  Sterimol/B2: 2.94314  Sterimol/B3: 3.05569
  Sterimol/B4: 4.86004  Sterimol/L: 14.1322 
 
 Surface and Volume Properties
  Accessible surface: 394.548  Positive charged surface: 229.345  Negative charged surface: 165.204  Volume: 168.5
  Hydrophobic surface: 179.48  Hydrophilic surface: 215.068
 
 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


MMs03692357
PUBCHEM-ZINC06379080