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


ACROSORGANICS-ZINC00901514

 MMsINC code: MMs00008282
Type: Neutral
Formula: C4H8O
SMILES:   O=C(CC)C
InChI:   InChI=1/C4H8O/c1-3-4(2)5/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)=2.66257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.107 g/mol  logS: -0.13838  SlogP: 0.9854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117181  Sterimol/B1: 2.37495  Sterimol/B2: 2.37514  Sterimol/B3: 2.83142
  Sterimol/B4: 3.22036  Sterimol/L: 8.3307 
 
 Surface and Volume Properties
  Accessible surface: 245.334  Positive charged surface: 164.364  Negative charged surface: 80.9691  Volume: 84.125
  Hydrophobic surface: 186.099  Hydrophilic surface: 59.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.