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PUBCHEM-ZINC05861030

 MMsINC code: MMs03421976
Type: Neutral
Formula: C8H16O6
SMILES:   O1C(OCC)(CO)C(O)C(O)C1CO
InChI:   InChI=1/C8H16O6/c1-2-13-8(4-10)7(12)6(11)5(3-9)14-8/h5-7,9-12H,2-4H2,1H3/t5-,6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.21 g/mol  logS: 0.40233  SlogP: -2.1756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.454946  Sterimol/B1: 2.5236  Sterimol/B2: 3.90355  Sterimol/B3: 3.96707
  Sterimol/B4: 6.56445  Sterimol/L: 9.70724 
 
 Surface and Volume Properties
  Accessible surface: 407.613  Positive charged surface: 308.971  Negative charged surface: 98.642  Volume: 184.625
  Hydrophobic surface: 187.363  Hydrophilic surface: 220.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03421977
PUBCHEM-ZINC05861030