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


PUBCHEM-ZINC01845564

 MMsINC code: MMs02823809
Type: Neutral
Formula: C12H22O4
SMILES:   O(C(=O)CCC(OCC(C)C)=O)CC(C)C
InChI:   InChI=1/C12H22O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h9-10H,5-8H2,1-4H3

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)=12.4153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.304 g/mol  logS: -1.63222  SlogP: 2.165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0219596  Sterimol/B1: 2.73968  Sterimol/B2: 2.8717  Sterimol/B3: 3.10463
  Sterimol/B4: 4.32105  Sterimol/L: 18.1976 
 
 Surface and Volume Properties
  Accessible surface: 520.689  Positive charged surface: 384.262  Negative charged surface: 136.427  Volume: 242.875
  Hydrophobic surface: 369.757  Hydrophilic surface: 150.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.