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


ACROSORGANICS-ZINC02534745

 MMsINC code: MMs00013982
Type: Neutral
Formula: C4H8O2
SMILES:   O(CC(=O)C)C
InChI:   InChI=1/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3

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)=18.7249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.106 g/mol  logS: -0.07189  SlogP: 0.2218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.073132  Sterimol/B1: 2.17635  Sterimol/B2: 2.37485  Sterimol/B3: 2.37569
  Sterimol/B4: 3.67491  Sterimol/L: 9.56186 
 
 Surface and Volume Properties
  Accessible surface: 263.364  Positive charged surface: 197.7  Negative charged surface: 65.6634  Volume: 93.375
  Hydrophobic surface: 211.427  Hydrophilic surface: 51.937
 
 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.