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


ASINEX-ZINC04992620

MMsINC code: MMs00424730

Type: Neutral
Formula: C6H13NO
SMILES:   OC1CCNCC1C
InChI:   InChI=1/C6H13NO/c1-5-4-7-3-2-6(5)8/h5-8H,2-4H2,1H3/t5-,6-/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)=5.32846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: 0.09091  SlogP: -0.0233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224851  Sterimol/B1: 2.83495  Sterimol/B2: 3.00986  Sterimol/B3: 3.7607
  Sterimol/B4: 4.36984  Sterimol/L: 8.83699 
 
 Surface and Volume Properties
  Accessible surface: 295.564  Positive charged surface: 243.317  Negative charged surface: 52.2463  Volume: 125.5
  Hydrophobic surface: 202.733  Hydrophilic surface: 92.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00424731
ASINEX-ZINC04992620