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


PUBCHEM-ZINC05460882

 MMsINC code: MMs03276487
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(NC1CCCC1)CCCCCC
InChI:   InChI=1/C12H23NO/c1-2-3-4-5-10-12(14)13-11-8-6-7-9-11/h11H,2-10H2,1H3,(H,13,14)

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)=7.78575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.98904  SlogP: 3.0156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358869  Sterimol/B1: 3.02638  Sterimol/B2: 3.05496  Sterimol/B3: 3.16708
  Sterimol/B4: 3.90113  Sterimol/L: 16.9935 
 
 Surface and Volume Properties
  Accessible surface: 480.374  Positive charged surface: 383.521  Negative charged surface: 96.8522  Volume: 227.75
  Hydrophobic surface: 415.714  Hydrophilic surface: 64.66
 
 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.