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


PUBCHEM-ZINC06262137

 MMsINC code: MMs03645207
Type: Neutral
Formula: C13H21NO
SMILES:   O=C(NC1CCCCC1)CCCC#CC
InChI:   InChI=1/C13H21NO/c1-2-3-4-8-11-13(15)14-12-9-6-5-7-10-12/h12H,4-11H2,1H3,(H,14,15)

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)=6.52118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.76236  SlogP: 2.62891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423217  Sterimol/B1: 2.67335  Sterimol/B2: 2.90235  Sterimol/B3: 3.68804
  Sterimol/B4: 4.68104  Sterimol/L: 17.0479 
 
 Surface and Volume Properties
  Accessible surface: 497.867  Positive charged surface: 363.69  Negative charged surface: 134.177  Volume: 234.625
  Hydrophobic surface: 413.524  Hydrophilic surface: 84.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.