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


NCID-ZINC01562421

 MMsINC code: MMs02224393
Type: Neutral
Formula: C13H26O6S
SMILES:   S(OCCOCCOC1CC(CC(C1)C)(C)C)(O)(=O)=O
InChI:   InChI=1/C13H26O6S/c1-11-8-12(10-13(2,3)9-11)18-6-4-17-5-7-19-20(14,15)16/h11-12H,4-10H2,1-3H3,(H,14,15,16)/t11-,12-/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)=49.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.411 g/mol  logS: -3.16773  SlogP: 1.4881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21488  Sterimol/B1: 2.16794  Sterimol/B2: 2.77449  Sterimol/B3: 5.4745
  Sterimol/B4: 7.45843  Sterimol/L: 13.9818 
 
 Surface and Volume Properties
  Accessible surface: 545.536  Positive charged surface: 390.057  Negative charged surface: 155.48  Volume: 288.125
  Hydrophobic surface: 366.245  Hydrophilic surface: 179.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02224394
NCID-ZINC01562421