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


PUBCHEM-ZINC05921904

 MMsINC code: MMs03444237
Type: Neutral
Formula: C14H24O
SMILES:   OC(\C=C\C=1C(CCCC=1C)(C)C)CC
InChI:   InChI=1/C14H24O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9,12,15H,5-7,10H2,1-4H3/b9-8+/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)=46.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.345 g/mol  logS: -3.86907  SlogP: 3.8401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131336  Sterimol/B1: 3.14782  Sterimol/B2: 4.01773  Sterimol/B3: 4.30245
  Sterimol/B4: 5.03957  Sterimol/L: 13.2738 
 
 Surface and Volume Properties
  Accessible surface: 452.35  Positive charged surface: 329.609  Negative charged surface: 122.741  Volume: 242.25
  Hydrophobic surface: 361.854  Hydrophilic surface: 90.496
 
 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.