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


NCID-ZINC01733517

 MMsINC code: MMs02355958
Type: Neutral
Formula: C11H21NO
SMILES:   O=C(N1C(CCCC1C)C)CCC
InChI:   InChI=1/C11H21NO/c1-4-6-11(13)12-9(2)7-5-8-10(12)3/h9-10H,4-8H2,1-3H3/t9-,10+

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)=151.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -1.79004  SlogP: 2.576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874865  Sterimol/B1: 2.85616  Sterimol/B2: 3.08859  Sterimol/B3: 4.47709
  Sterimol/B4: 4.64887  Sterimol/L: 12.1698 
 
 Surface and Volume Properties
  Accessible surface: 406.28  Positive charged surface: 315.346  Negative charged surface: 90.9343  Volume: 201.25
  Hydrophobic surface: 334.083  Hydrophilic surface: 72.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.