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


ACROSORGANICS-ZINC03882163

 MMsINC code: MMs00016310
Type: Ionized
Formula: C10H24N2O3+2
SMILES:   O1CC[NH2+]CCOCCOCC[NH2+]CC1
InChI:   InChI=1/C10H22N2O3/c1-5-13-6-2-12-4-8-15-10-9-14-7-3-11-1/h11-12H,1-10H2/p+2

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)=71.2515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.313 g/mol  logS: 0.3476  SlogP: -2.8234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113974  Sterimol/B1: 2.55808  Sterimol/B2: 3.04141  Sterimol/B3: 3.55289
  Sterimol/B4: 7.44404  Sterimol/L: 11.6562 
 
 Surface and Volume Properties
  Accessible surface: 440.608  Positive charged surface: 429.058  Negative charged surface: 11.5503  Volume: 231.375
  Hydrophobic surface: 355.155  Hydrophilic surface: 85.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs00016309
ACROSORGANICS-ZINC03882163