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


PUBCHEM-ZINC05761135

 MMsINC code: MMs03374371
Type: Neutral
Formula: C5H10O2
SMILES:   OC(C(C)C)C=O
InChI:   InChI=1/C5H10O2/c1-4(2)5(7)3-6/h3-5,7H,1-2H3/t5-/m1/s1

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)=18.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: -0.1513  SlogP: 0.2022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.218686  Sterimol/B1: 2.0894  Sterimol/B2: 2.79887  Sterimol/B3: 3.1124
  Sterimol/B4: 5.0524  Sterimol/L: 8.70288 
 
 Surface and Volume Properties
  Accessible surface: 274.851  Positive charged surface: 182.158  Negative charged surface: 92.6928  Volume: 108.625
  Hydrophobic surface: 134.283  Hydrophilic surface: 140.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.