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


PUBCHEM-ZINC05166651

 MMsINC code: MMs03219067
Type: Neutral
Formula: C8H12O5
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C1
InChI:   InChI=1/C8H12O5/c1-5(9)12-7-3-11-4-8(7)13-6(2)10/h7-8H,3-4H2,1-2H3/t7-,8-/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)=34.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.179 g/mol  logS: -0.71308  SlogP: -0.12  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112898  Sterimol/B1: 2.29832  Sterimol/B2: 2.88849  Sterimol/B3: 3.68396
  Sterimol/B4: 5.91016  Sterimol/L: 12.0952 
 
 Surface and Volume Properties
  Accessible surface: 398.427  Positive charged surface: 267.441  Negative charged surface: 130.986  Volume: 173.5
  Hydrophobic surface: 298.211  Hydrophilic surface: 100.216
 
 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.