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PUBCHEM-ZINC04102285

 MMsINC code: MMs03091791
Type: Neutral
Formula: C20H36O6
SMILES:   O1C(C)C(C)C(O)C(C)C(=O)C(CC(C)C(O)C(C)C(O)C(C)C1=O)C
InChI:   InChI=1/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10+,11+,12+,13-,14-,15-,17+,18+,19+/m1/s1

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Potential Energy
Epot(MMFF94)=158.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.502 g/mol  logS: -1.86195  SlogP: 1.7902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245548  Sterimol/B1: 3.29369  Sterimol/B2: 4.2014  Sterimol/B3: 5.63609
  Sterimol/B4: 5.72086  Sterimol/L: 12.7049 
 
 Surface and Volume Properties
  Accessible surface: 549.469  Positive charged surface: 387.703  Negative charged surface: 161.766  Volume: 370.375
  Hydrophobic surface: 338.392  Hydrophilic surface: 211.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.