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


PUBCHEM-ZINC05784267

 MMsINC code: MMs03384705
Type: Neutral
Formula: C13H23NO2
SMILES:   O=C1N(CC(CCCC)CC)C(=O)CCC1
InChI:   InChI=1/C13H23NO2/c1-3-5-7-11(4-2)10-14-12(15)8-6-9-13(14)16/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)=13.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.332 g/mol  logS: -2.95051  SlogP: 2.7419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156822  Sterimol/B1: 2.44229  Sterimol/B2: 3.15003  Sterimol/B3: 4.55454
  Sterimol/B4: 8.16413  Sterimol/L: 12.3244 
 
 Surface and Volume Properties
  Accessible surface: 470.528  Positive charged surface: 342.895  Negative charged surface: 127.632  Volume: 241
  Hydrophobic surface: 368.057  Hydrophilic surface: 102.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.