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


PUBCHEM-ZINC01841040

 MMsINC code: MMs02821581
Type: Neutral
Formula: C12H18O6
SMILES:   O1CC1COC(=O)CCCCC(OCC1OC1)=O
InChI:   InChI=1/C12H18O6/c13-11(17-7-9-5-15-9)3-1-2-4-12(14)18-8-10-6-16-10/h9-10H,1-8H2/t9-,10+

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)=26.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.27 g/mol  logS: -1.15722  SlogP: 0.4308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0133168  Sterimol/B1: 2.87714  Sterimol/B2: 3.01912  Sterimol/B3: 3.06306
  Sterimol/B4: 3.21704  Sterimol/L: 20.7592 
 
 Surface and Volume Properties
  Accessible surface: 546.866  Positive charged surface: 343.358  Negative charged surface: 203.508  Volume: 246.625
  Hydrophobic surface: 404.09  Hydrophilic surface: 142.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.