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


PUBCHEM-ZINC05457917

 MMsINC code: MMs03275547
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-/m1/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)=38.1599 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: 0.0649923  Sterimol/B1: 2.78707  Sterimol/B2: 3.43906  Sterimol/B3: 4.62411
  Sterimol/B4: 5.50925  Sterimol/L: 13.1789 
 
 Surface and Volume Properties
  Accessible surface: 445.857  Positive charged surface: 355.88  Negative charged surface: 89.9767  Volume: 223.5
  Hydrophobic surface: 383.205  Hydrophilic surface: 62.652
 
 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.