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


NCID-ZINC01696067

 MMsINC code: MMs02326883
Type: Neutral
Formula: C16H26O2
SMILES:   O(C(C#C)(C)C)C(=O)CCCCCCCCC=C
InChI:   InChI=1/C16H26O2/c1-5-7-8-9-10-11-12-13-14-15(17)18-16(3,4)6-2/h2,5H,1,7-14H2,3-4H3

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)=27.3213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.382 g/mol  logS: -5.55007  SlogP: 4.24821  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0291276  Sterimol/B1: 2.12333  Sterimol/B2: 2.4606  Sterimol/B3: 4.71259
  Sterimol/B4: 4.73673  Sterimol/L: 21.394 
 
 Surface and Volume Properties
  Accessible surface: 598.521  Positive charged surface: 394.63  Negative charged surface: 203.891  Volume: 291.75
  Hydrophobic surface: 484.783  Hydrophilic surface: 113.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.