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PUBCHEM-ZINC06760889

 MMsINC code: MMs03854151
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)=30.1719 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: 0.19928  Sterimol/B1: 2.80015  Sterimol/B2: 3.2597  Sterimol/B3: 3.31059
  Sterimol/B4: 5.55951  Sterimol/L: 9.70676 
 
 Surface and Volume Properties
  Accessible surface: 333.337  Positive charged surface: 218.096  Negative charged surface: 115.241  Volume: 137.75
  Hydrophobic surface: 73.6746  Hydrophilic surface: 259.6624
 
 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


MMs03854152
PUBCHEM-ZINC06760889