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PUBCHEM-ZINC06403211

 MMsINC code: MMs03707819
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.209 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: 0.536261  Sterimol/B1: 2.17434  Sterimol/B2: 2.28881  Sterimol/B3: 7.41033
  Sterimol/B4: 9.2899  Sterimol/L: 12.0437 
 
 Surface and Volume Properties
  Accessible surface: 553.046  Positive charged surface: 452.037  Negative charged surface: 101.009  Volume: 328.875
  Hydrophobic surface: 440.023  Hydrophilic surface: 113.023
 
 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.