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


PUBCHEM-ZINC06293278

 MMsINC code: MMs03660797
Type: Ionized
Formula: C6H16N2O3+2
SMILES:   O1C(C[NH3+])C(O)CC([NH3+])C1O
InChI:   InChI=1/C6H14N2O3/c7-2-5-4(9)1-3(8)6(10)11-5/h3-6,9-10H,1-2,7-8H2/p+2/t3-,4-,5-,6-/m1/s1

Download   format file 
Drug Similarity  |  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)=43.8814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.205 g/mol  logS: 1.10662  SlogP: -3.693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136389  Sterimol/B1: 2.5607  Sterimol/B2: 2.57037  Sterimol/B3: 3.56548
  Sterimol/B4: 5.64709  Sterimol/L: 10.6251 
 
 Surface and Volume Properties
  Accessible surface: 354.071  Positive charged surface: 307.492  Negative charged surface: 46.5793  Volume: 157.5
  Hydrophobic surface: 125.88  Hydrophilic surface: 228.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs03660796
PUBCHEM-ZINC06293278