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


PUBCHEM-ZINC05591363

 MMsINC code: MMs03315921
Type: Neutral
Formula: C12H23NO2
SMILES:   O1C(CN(CC1C)C(=O)C(CCC)C)C
InChI:   InChI=1/C12H23NO2/c1-5-6-9(2)12(14)13-7-10(3)15-11(4)8-13/h9-11H,5-8H2,1-4H3/t9-,10-,11+/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)=43.5429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.321 g/mol  logS: -2.04436  SlogP: 2.0584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158945  Sterimol/B1: 2.34802  Sterimol/B2: 3.58022  Sterimol/B3: 4.92624
  Sterimol/B4: 5.86143  Sterimol/L: 12.635 
 
 Surface and Volume Properties
  Accessible surface: 462.389  Positive charged surface: 340.518  Negative charged surface: 121.871  Volume: 233.25
  Hydrophobic surface: 340.415  Hydrophilic surface: 121.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.