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PUBCHEM-ZINC06363517

 MMsINC code: MMs03687707
Type: Neutral
Formula: C14H20O8
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OCC=C
InChI:   InChI=1/C14H20O8/c1-5-6-18-14-13(22-10(4)17)12(21-9(3)16)11(7-19-14)20-8(2)15/h5,11-14H,1,6-7H2,2-4H3/t11-,12-,13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.306 g/mol  logS: -1.64821  SlogP: 0.3404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165856  Sterimol/B1: 2.86257  Sterimol/B2: 3.37861  Sterimol/B3: 5.23261
  Sterimol/B4: 6.66648  Sterimol/L: 15.5463 
 
 Surface and Volume Properties
  Accessible surface: 582.645  Positive charged surface: 376.02  Negative charged surface: 206.625  Volume: 286
  Hydrophobic surface: 424.605  Hydrophilic surface: 158.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.