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


IBS-ZINC00236553

 MMsINC code: MMs01733371
Type: Neutral
Formula: C8H12O5
SMILES:   OC(=O)C(C(C(=O)C)(C)C)C(O)=O
InChI:   InChI=1/C8H12O5/c1-4(9)8(2,3)5(6(10)11)7(12)13/h5H,1-3H3,(H,10,11)(H,12,13)

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)=33.2218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.179 g/mol  logS: 0.03713  SlogP: 0.387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230712  Sterimol/B1: 3.00033  Sterimol/B2: 3.58299  Sterimol/B3: 3.61967
  Sterimol/B4: 4.47723  Sterimol/L: 10.1565 
 
 Surface and Volume Properties
  Accessible surface: 348.766  Positive charged surface: 209.073  Negative charged surface: 139.693  Volume: 165.875
  Hydrophobic surface: 144.262  Hydrophilic surface: 204.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01733372
IBS-ZINC00236553