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


PUBCHEM-ZINC05748574

 MMsINC code: MMs03369651
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(NC1CC(CCC1)C)CC(C)(C)C
InChI:   InChI=1/C13H25NO/c1-10-6-5-7-11(8-10)14-12(15)9-13(2,3)4/h10-11H,5-9H2,1-4H3,(H,14,15)/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)=36.6673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -3.50426  SlogP: 3.1175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774117  Sterimol/B1: 2.4688  Sterimol/B2: 3.343  Sterimol/B3: 3.40119
  Sterimol/B4: 5.79146  Sterimol/L: 14.5107 
 
 Surface and Volume Properties
  Accessible surface: 466.925  Positive charged surface: 359.033  Negative charged surface: 107.892  Volume: 240.875
  Hydrophobic surface: 367.986  Hydrophilic surface: 98.939
 
 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.