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


PUBCHEM-ZINC05591448

 MMsINC code: MMs03315999
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N1CCCCC1C)C(CCC)C
InChI:   InChI=1/C12H23NO/c1-4-7-10(2)12(14)13-9-6-5-8-11(13)3/h10-11H,4-9H2,1-3H3/t10-,11+/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)=46.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.17982  SlogP: 2.8236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134646  Sterimol/B1: 2.49066  Sterimol/B2: 4.21965  Sterimol/B3: 4.61459
  Sterimol/B4: 4.78632  Sterimol/L: 13.01 
 
 Surface and Volume Properties
  Accessible surface: 432.573  Positive charged surface: 336.45  Negative charged surface: 96.1227  Volume: 225.125
  Hydrophobic surface: 364.3  Hydrophilic surface: 68.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.