logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06403231

 MMsINC code: MMs03707838
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

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=173.25 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: 0.569576  Sterimol/B1: 2.08894  Sterimol/B2: 2.19582  Sterimol/B3: 7.49115
  Sterimol/B4: 9.17181  Sterimol/L: 12.3617 
 
 Surface and Volume Properties
  Accessible surface: 524.866  Positive charged surface: 444.035  Negative charged surface: 80.831  Volume: 324.875
  Hydrophobic surface: 424.768  Hydrophilic surface: 100.098
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.