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


PUBCHEM-ZINC05921905

 MMsINC code: MMs03444238
Type: Neutral
Formula: C12H16O2
SMILES:   OC(\C=C\C=C\C=C/C=C\C=O)CC
InChI:   InChI=1/C12H16O2/c1-2-12(14)10-8-6-4-3-5-7-9-11-13/h3-12,14H,2H2,1H3/b5-3-,6-4+,9-7-,10-8+/t12-/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)=42.1925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -3.22661  SlogP: 2.181  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0169373  Sterimol/B1: 2.68708  Sterimol/B2: 3.21957  Sterimol/B3: 3.31985
  Sterimol/B4: 4.42763  Sterimol/L: 17.0383 
 
 Surface and Volume Properties
  Accessible surface: 460.182  Positive charged surface: 260.851  Negative charged surface: 199.331  Volume: 211.5
  Hydrophobic surface: 323.491  Hydrophilic surface: 136.691
 
 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.