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PUBCHEM-ZINC06066814

 MMsINC code: MMs03519724
Type: Neutral
Formula: C8H14O6
SMILES:   O1C(C(O)C(O)C=O)C(O)COC1C
InChI:   InChI=1/C8H14O6/c1-4-13-3-6(11)8(14-4)7(12)5(10)2-9/h2,4-8,10-12H,3H2,1H3/t4-,5-,6+,7+,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.194 g/mol  logS: 0.34247  SlogP: -1.9706  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175343  Sterimol/B1: 2.31255  Sterimol/B2: 2.36095  Sterimol/B3: 3.77057
  Sterimol/B4: 6.32609  Sterimol/L: 10.7794 
 
 Surface and Volume Properties
  Accessible surface: 375.228  Positive charged surface: 269.569  Negative charged surface: 105.659  Volume: 179
  Hydrophobic surface: 177.079  Hydrophilic surface: 198.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.