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


NCID-ZINC01685002

 MMsINC code: MMs02318269
Type: Neutral
Formula: C12H21NO
SMILES:   O=C1NCCC(CC1)C1CCCCC1
InChI:   InChI=1/C12H21NO/c14-12-7-6-11(8-9-13-12)10-4-2-1-3-5-10/h10-11H,1-9H2,(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)=30.8854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -3.38846  SlogP: 2.483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978784  Sterimol/B1: 2.74256  Sterimol/B2: 3.08381  Sterimol/B3: 3.94478
  Sterimol/B4: 3.97376  Sterimol/L: 12.4791 
 
 Surface and Volume Properties
  Accessible surface: 403.59  Positive charged surface: 311.573  Negative charged surface: 92.0166  Volume: 210.5
  Hydrophobic surface: 331.369  Hydrophilic surface: 72.221
 
 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.