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


PUBCHEM-ZINC05645371

 MMsINC code: MMs03333631
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(NC1CC(CCC1)C)C(CC)(C)C
InChI:   InChI=1/C13H25NO/c1-5-13(3,4)12(15)14-11-8-6-7-10(2)9-11/h10-11H,5-9H2,1-4H3,(H,14,15)/t10-,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)=28.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -2.87736  SlogP: 3.1175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805892  Sterimol/B1: 3.01639  Sterimol/B2: 3.92359  Sterimol/B3: 4.1651
  Sterimol/B4: 4.18706  Sterimol/L: 14.3844 
 
 Surface and Volume Properties
  Accessible surface: 460.071  Positive charged surface: 340.838  Negative charged surface: 119.234  Volume: 239.875
  Hydrophobic surface: 360.895  Hydrophilic surface: 99.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.