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PUBCHEM-ZINC06403229

 MMsINC code: MMs03707837
Type: Neutral
Formula: C17H28O8
SMILES:   O1C2C(C(CCCCCCC2O)C1OC)(C(O)C(OC)=O)C(OC)=O
InChI:   InChI=1/C17H28O8/c1-22-14(20)12(19)17(16(21)24-3)10-8-6-4-5-7-9-11(18)13(17)25-15(10)23-2/h10-13,15,18-19H,4-9H2,1-3H3/t10-,11+,12-,13+,15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=163.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.403 g/mol  logS: -2.32383  SlogP: 0.3823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.558905  Sterimol/B1: 2.19605  Sterimol/B2: 2.23445  Sterimol/B3: 7.40569
  Sterimol/B4: 9.31315  Sterimol/L: 12.4434 
 
 Surface and Volume Properties
  Accessible surface: 534.368  Positive charged surface: 434.49  Negative charged surface: 99.8771  Volume: 327.125
  Hydrophobic surface: 418.122  Hydrophilic surface: 116.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.