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


PUBCHEM-ZINC05350665

 MMsINC code: MMs03245500
Type: Neutral
Formula: C7H12O4
SMILES:   O(C(=O)C(C(OC)=O)(C)C)C
InChI:   InChI=1/C7H12O4/c1-7(2,5(8)10-3)6(9)11-4/h1-4H3

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)=24.9598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.69234  SlogP: 0.3586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15742  Sterimol/B1: 2.11553  Sterimol/B2: 2.37462  Sterimol/B3: 4.70226
  Sterimol/B4: 4.87462  Sterimol/L: 11.9929 
 
 Surface and Volume Properties
  Accessible surface: 359.993  Positive charged surface: 283.494  Negative charged surface: 76.4998  Volume: 156.375
  Hydrophobic surface: 276.721  Hydrophilic surface: 83.272
 
 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.