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PUBCHEM-ZINC02555242

 MMsINC code: MMs02900342
Type: Neutral
Formula: C6H14O4
SMILES:   O(CC(O)C(O)COC)C
InChI:   InChI=1/C6H14O4/c1-9-3-5(7)6(8)4-10-2/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.174 g/mol  logS: 0.52926  SlogP: -0.999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723131  Sterimol/B1: 2.38968  Sterimol/B2: 3.06026  Sterimol/B3: 3.21981
  Sterimol/B4: 3.29877  Sterimol/L: 13.0594 
 
 Surface and Volume Properties
  Accessible surface: 360.372  Positive charged surface: 309.554  Negative charged surface: 50.8177  Volume: 151.25
  Hydrophobic surface: 272.099  Hydrophilic surface: 88.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.