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


PUBCHEM-ZINC05178973

 MMsINC code: MMs03221159
Type: Neutral
Formula: C6H16N2O4
SMILES:   OC(C(O)C(O)CN)C(O)CN
InChI:   InChI=1/C6H16N2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2,7-8H2/t3-,4-,5-,6-/m1/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)=65.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.204 g/mol  logS: 1.8369  SlogP: -3.6526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101038  Sterimol/B1: 2.60602  Sterimol/B2: 3.22888  Sterimol/B3: 3.29135
  Sterimol/B4: 3.58544  Sterimol/L: 12.9162 
 
 Surface and Volume Properties
  Accessible surface: 379.059  Positive charged surface: 291.397  Negative charged surface: 87.6616  Volume: 170.625
  Hydrophobic surface: 107.809  Hydrophilic surface: 271.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03221160
PUBCHEM-ZINC05178973