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


ACROSORGANICS-ZINC03882163

 MMsINC code: MMs00016309
Type: Neutral
Formula: C10H22N2O3
SMILES:   O1CCNCCOCCOCCNCC1
InChI:   InChI=1/C10H22N2O3/c1-5-13-6-2-12-4-8-15-10-9-14-7-3-11-1/h11-12H,1-10H2

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)=90.7089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.297 g/mol  logS: 0.29882  SlogP: -0.771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113191  Sterimol/B1: 2.22177  Sterimol/B2: 2.75898  Sterimol/B3: 3.00244
  Sterimol/B4: 7.98191  Sterimol/L: 10.9921 
 
 Surface and Volume Properties
  Accessible surface: 427.111  Positive charged surface: 391.623  Negative charged surface: 35.4878  Volume: 226.125
  Hydrophobic surface: 355.436  Hydrophilic surface: 71.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00016310
ACROSORGANICS-ZINC03882163