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


PUBCHEM-ZINC04096265

 MMsINC code: MMs03089820
Type: Neutral
Formula: C16H30O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1CC(CCC1C(C)C)C
InChI:   InChI=1/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10-,11+,12+,13+,14-,15+,16+/m0/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)=96.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.41 g/mol  logS: -2.3138  SlogP: 0.2637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27668  Sterimol/B1: 2.13698  Sterimol/B2: 3.32598  Sterimol/B3: 5.71958
  Sterimol/B4: 7.06975  Sterimol/L: 13.4909 
 
 Surface and Volume Properties
  Accessible surface: 542.336  Positive charged surface: 421.873  Negative charged surface: 120.463  Volume: 311.125
  Hydrophobic surface: 332.243  Hydrophilic surface: 210.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.