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


PUBCHEM-ZINC05457909

 MMsINC code: MMs03275544
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N1CCCCC1CC)CCCC
InChI:   InChI=1/C12H23NO/c1-3-5-9-12(14)13-10-7-6-8-11(13)4-2/h11H,3-10H2,1-2H3/t11-/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)=38.3244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.17982  SlogP: 2.9677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632599  Sterimol/B1: 2.79079  Sterimol/B2: 3.38981  Sterimol/B3: 4.67093
  Sterimol/B4: 5.4973  Sterimol/L: 13.2395 
 
 Surface and Volume Properties
  Accessible surface: 448.386  Positive charged surface: 359.757  Negative charged surface: 88.6295  Volume: 225.625
  Hydrophobic surface: 386.434  Hydrophilic surface: 61.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.