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


PUBCHEM-ZINC05766229

 MMsINC code: MMs03379484
Type: Neutral
Formula: C14H24O
SMILES:   OC(\C(=C/C=1C(CCCC=1C)(C)C)\C)C
InChI:   InChI=1/C14H24O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9,12,15H,6-8H2,1-5H3/b11-9-/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)=61.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.345 g/mol  logS: -3.68425  SlogP: 3.8401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332353  Sterimol/B1: 2.4391  Sterimol/B2: 2.87208  Sterimol/B3: 5.21801
  Sterimol/B4: 6.563  Sterimol/L: 10.6618 
 
 Surface and Volume Properties
  Accessible surface: 421.225  Positive charged surface: 299.596  Negative charged surface: 121.629  Volume: 240.5
  Hydrophobic surface: 338.369  Hydrophilic surface: 82.856
 
 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.