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


PUBCHEM-ZINC02015891

 MMsINC code: MMs02852127
Type: Neutral
Formula: C8H14O4
SMILES:   O(C(C(OC(=O)C)C)C)C(=O)C
InChI:   InChI=1/C8H14O4/c1-5(11-7(3)9)6(2)12-8(4)10/h5-6H,1-4H3/t5-,6+

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)=18.4895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -1.07602  SlogP: 0.8896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725981  Sterimol/B1: 2.12387  Sterimol/B2: 2.96053  Sterimol/B3: 3.36835
  Sterimol/B4: 5.90415  Sterimol/L: 12.8269 
 
 Surface and Volume Properties
  Accessible surface: 396.381  Positive charged surface: 244.769  Negative charged surface: 151.612  Volume: 176.375
  Hydrophobic surface: 283.52  Hydrophilic surface: 112.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.