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


PUBCHEM-ZINC05112345

 MMsINC code: MMs03200818
Type: Neutral
Formula: C16H28O2
SMILES:   OC(=O)CCCCCCCCCCCCCC#C
InChI:   InChI=1/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h1H,3-15H2,(H,17,18)

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)=-1.81269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.398 g/mol  logS: -5.93629  SlogP: 4.77551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137866  Sterimol/B1: 2.37498  Sterimol/B2: 2.37587  Sterimol/B3: 2.42982
  Sterimol/B4: 3.62566  Sterimol/L: 24.0185 
 
 Surface and Volume Properties
  Accessible surface: 612.285  Positive charged surface: 438.453  Negative charged surface: 173.832  Volume: 291.875
  Hydrophobic surface: 496.679  Hydrophilic surface: 115.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03200819
PUBCHEM-ZINC05112345