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


PUBCHEM-ZINC06778212

 MMsINC code: MMs03858473
Type: Neutral
Formula: C12H24O
SMILES:   OC(\C=C/C(C)(C)C)CCCCC
InChI:   InChI=1/C12H24O/c1-5-6-7-8-11(13)9-10-12(2,3)4/h9-11,13H,5-8H2,1-4H3/b10-9-/t11-/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)=69.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.323 g/mol  logS: -3.83493  SlogP: 3.5299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945743  Sterimol/B1: 2.83611  Sterimol/B2: 2.9423  Sterimol/B3: 3.72252
  Sterimol/B4: 4.8778  Sterimol/L: 14.3302 
 
 Surface and Volume Properties
  Accessible surface: 449.431  Positive charged surface: 330.792  Negative charged surface: 118.639  Volume: 221.25
  Hydrophobic surface: 324.635  Hydrophilic surface: 124.796
 
 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.