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


PUBCHEM-ZINC06596409

 MMsINC code: MMs03814462
Type: Neutral
Formula: C13H27NO
SMILES:   O=C(NC(CCCCCC)C)CCCC
InChI:   InChI=1/C13H27NO/c1-4-6-8-9-10-12(3)14-13(15)11-7-5-2/h12H,4-11H2,1-3H3,(H,14,15)/t12-/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)=0.595523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.365 g/mol  logS: -3.91975  SlogP: 3.6517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408497  Sterimol/B1: 2.26115  Sterimol/B2: 2.82612  Sterimol/B3: 3.18292
  Sterimol/B4: 8.18335  Sterimol/L: 16.7934 
 
 Surface and Volume Properties
  Accessible surface: 531.482  Positive charged surface: 414.318  Negative charged surface: 117.164  Volume: 255.875
  Hydrophobic surface: 430.487  Hydrophilic surface: 100.995
 
 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.