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


NCID-ZINC05810291

 MMsINC code: MMs02499948
Type: Neutral
Formula: C13H24O6
SMILES:   O1C(C)C(OC(=O)C(C)(C)C)C(O)(C)C(O)C1OC
InChI:   InChI=1/C13H24O6/c1-7-9(19-11(15)12(2,3)4)13(5,16)8(14)10(17-6)18-7/h7-10,14,16H,1-6H3/t7-,8+,9+,10+,13-/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)=92.4225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.329 g/mol  logS: -1.17557  SlogP: 0.4474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128725  Sterimol/B1: 2.49974  Sterimol/B2: 2.52112  Sterimol/B3: 4.75889
  Sterimol/B4: 6.45017  Sterimol/L: 14.5066 
 
 Surface and Volume Properties
  Accessible surface: 490.628  Positive charged surface: 366.531  Negative charged surface: 124.097  Volume: 269.25
  Hydrophobic surface: 312.877  Hydrophilic surface: 177.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.