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


NCID-ZINC01696013

 MMsINC code: MMs02326835
Type: Neutral
Formula: C11H18O6
SMILES:   O1CCCC1COC(=O)C(OC(OCC)=O)C
InChI:   InChI=1/C11H18O6/c1-3-14-11(13)17-8(2)10(12)16-7-9-5-4-6-15-9/h8-9H,3-7H2,1-2H3/t8-,9+/m1/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)=32.7159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.259 g/mol  logS: -1.83314  SlogP: 1.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504092  Sterimol/B1: 2.48467  Sterimol/B2: 3.14377  Sterimol/B3: 4.01057
  Sterimol/B4: 5.25731  Sterimol/L: 17.6191 
 
 Surface and Volume Properties
  Accessible surface: 511.704  Positive charged surface: 375.004  Negative charged surface: 136.7  Volume: 231.125
  Hydrophobic surface: 367.677  Hydrophilic surface: 144.027
 
 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.