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


PUBCHEM-ZINC05924249

 MMsINC code: MMs03445532
Type: Neutral
Formula: C12H22O
SMILES:   OC(\C=C(/CCC=C(C)C)\C)CC
InChI:   InChI=1/C12H22O/c1-5-12(13)9-11(4)8-6-7-10(2)3/h7,9,12-13H,5-6,8H2,1-4H3/b11-9-/t12-/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)=34.6069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -2.92787  SlogP: 3.45  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095552  Sterimol/B1: 2.04098  Sterimol/B2: 3.01744  Sterimol/B3: 3.77386
  Sterimol/B4: 7.27555  Sterimol/L: 12.4253 
 
 Surface and Volume Properties
  Accessible surface: 453.067  Positive charged surface: 315.279  Negative charged surface: 137.788  Volume: 221.875
  Hydrophobic surface: 367.848  Hydrophilic surface: 85.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.