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


PUBCHEM-ZINC05464957

 MMsINC code: MMs03277362
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(NC(CCCCC)C)CC(C)C
InChI:   InChI=1/C12H25NO/c1-5-6-7-8-11(4)13-12(14)9-10(2)3/h10-11H,5-9H2,1-4H3,(H,13,14)/t11-/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)=9.6812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -3.40453  SlogP: 3.1175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492156  Sterimol/B1: 2.91575  Sterimol/B2: 2.94514  Sterimol/B3: 3.01385
  Sterimol/B4: 6.89166  Sterimol/L: 14.8337 
 
 Surface and Volume Properties
  Accessible surface: 490.445  Positive charged surface: 374.167  Negative charged surface: 116.278  Volume: 238.125
  Hydrophobic surface: 377.376  Hydrophilic surface: 113.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.