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


PUBCHEM-ZINC06020024

 MMsINC code: MMs03495165
Type: Neutral
Formula: C4H7IO
SMILES:   IC(C(=O)C)C
InChI:   InChI=1/C4H7IO/c1-3(5)4(2)6/h3H,1-2H3/t3-/m0/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)=13.1826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.003 g/mol  logS: -2.06473  SlogP: 1.8188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215403  Sterimol/B1: 2.39864  Sterimol/B2: 2.72546  Sterimol/B3: 3.16896
  Sterimol/B4: 5.32386  Sterimol/L: 8.32916 
 
 Surface and Volume Properties
  Accessible surface: 286.99  Positive charged surface: 124.524  Negative charged surface: 162.466  Volume: 115.125
  Hydrophobic surface: 235.253  Hydrophilic surface: 51.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.