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PUBCHEM-ZINC06760887

 MMsINC code: MMs03854147
Type: Neutral
Formula: C6H8O6
SMILES:   O1C(O)C(O)C(O)C=C1C(O)=O
InChI:   InChI=1/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=31.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.124 g/mol  logS: 0.39944  SlogP: -1.9747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756  Sterimol/B1: 2.68015  Sterimol/B2: 3.07035  Sterimol/B3: 3.36954
  Sterimol/B4: 5.71291  Sterimol/L: 10.3343 
 
 Surface and Volume Properties
  Accessible surface: 337.522  Positive charged surface: 213.587  Negative charged surface: 123.935  Volume: 138
  Hydrophobic surface: 70.2111  Hydrophilic surface: 267.3109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03854148
PUBCHEM-ZINC06760887