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


PUBCHEM-ZINC02014272

 MMsINC code: MMs02850992
Type: Neutral
Formula: C8H16O4
SMILES:   O(C(C(O)(C(C)C)C(O)=O)C)C
InChI:   InChI=1/C8H16O4/c1-5(2)8(11,7(9)10)6(3)12-4/h5-6,11H,1-4H3,(H,9,10)/t6-,8+/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)=53.8679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.212 g/mol  logS: -0.58444  SlogP: 0.493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287014  Sterimol/B1: 3.02392  Sterimol/B2: 3.66401  Sterimol/B3: 3.77106
  Sterimol/B4: 4.89231  Sterimol/L: 9.62994 
 
 Surface and Volume Properties
  Accessible surface: 362.466  Positive charged surface: 261.013  Negative charged surface: 101.453  Volume: 174.25
  Hydrophobic surface: 207.688  Hydrophilic surface: 154.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02850993
PUBCHEM-ZINC02014272