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


PUBCHEM-ZINC02042340

 MMsINC code: MMs02863517
Type: Neutral
Formula: C9H18O4
SMILES:   O(C(=O)CCOC)CCC(OC)C
InChI:   InChI=1/C9H18O4/c1-8(12-3)4-7-13-9(10)5-6-11-2/h8H,4-7H2,1-3H3/t8-/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)=17.8033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.239 g/mol  logS: -0.69489  SlogP: 0.9911  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0273837  Sterimol/B1: 2.31174  Sterimol/B2: 2.644  Sterimol/B3: 2.81625
  Sterimol/B4: 5.42132  Sterimol/L: 15.7152 
 
 Surface and Volume Properties
  Accessible surface: 453.596  Positive charged surface: 377.174  Negative charged surface: 76.4219  Volume: 199.875
  Hydrophobic surface: 375.967  Hydrophilic surface: 77.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.