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NCID-ZINC01530018

 MMsINC code: MMs02218778
Type: Neutral
Formula: C8H8O6
SMILES:   OC(=O)C(=O)C\C=C(/CC(O)=O)\C=O
InChI:   InChI=1/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1,4H,2-3H2,(H,11,12)(H,13,14)/b5-1-

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Potential Energy
Epot(MMFF94)=38.7334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.146 g/mol  logS: -0.22537  SlogP: -0.3698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0678127  Sterimol/B1: 2.37222  Sterimol/B2: 2.89706  Sterimol/B3: 3.89022
  Sterimol/B4: 4.53754  Sterimol/L: 13.4855 
 
 Surface and Volume Properties
  Accessible surface: 387.006  Positive charged surface: 224.018  Negative charged surface: 162.988  Volume: 166.75
  Hydrophobic surface: 91.6564  Hydrophilic surface: 295.3496
 
 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


MMs02218779
NCID-ZINC01530018