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


ACROSORGANICS-ZINC00901420

 MMsINC code: MMs00008279
Type: Neutral
Formula: C4H8O2
SMILES:   OC(=O)C(C)C
InChI:   InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

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)=-2.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.106 g/mol  logS: 0.00272  SlogP: 0.727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206849  Sterimol/B1: 2.13935  Sterimol/B2: 2.57193  Sterimol/B3: 3.18661
  Sterimol/B4: 4.78133  Sterimol/L: 8.166 
 
 Surface and Volume Properties
  Accessible surface: 252.642  Positive charged surface: 167.354  Negative charged surface: 85.2877  Volume: 91.125
  Hydrophobic surface: 122.077  Hydrophilic surface: 130.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00008280
ACROSORGANICS-ZINC00901420