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


NCID-ZINC01674187

 MMsINC code: MMs02309852
Type: Neutral
Formula: C13H22O6
SMILES:   O1CCCC1COC(=O)C(OC(OCCCC)=O)C
InChI:   InChI=1/C13H22O6/c1-3-4-7-17-13(15)19-10(2)12(14)18-9-11-6-5-8-16-11/h10-11H,3-9H2,1-2H3/t10-,11+/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)=32.5149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.313 g/mol  logS: -2.55013  SlogP: 2.0504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03412  Sterimol/B1: 2.85812  Sterimol/B2: 3.06167  Sterimol/B3: 4.08188
  Sterimol/B4: 5.33202  Sterimol/L: 20.0267 
 
 Surface and Volume Properties
  Accessible surface: 570.053  Positive charged surface: 423.952  Negative charged surface: 146.101  Volume: 270.125
  Hydrophobic surface: 428.772  Hydrophilic surface: 141.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.