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


PUBCHEM-ZINC04576606

 MMsINC code: MMs03136916
Type: Neutral
Formula: C6H14N2O4
SMILES:   O1C(CN)C(O)C(O)C(N)C1O
InChI:   InChI=1/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3-,4+,5+,6+/m0/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)=60.5345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.188 g/mol  logS: 1.46215  SlogP: -3.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195613  Sterimol/B1: 2.94315  Sterimol/B2: 3.65198  Sterimol/B3: 3.95441
  Sterimol/B4: 4.24673  Sterimol/L: 10.6726 
 
 Surface and Volume Properties
  Accessible surface: 347.643  Positive charged surface: 282.016  Negative charged surface: 65.6269  Volume: 156.125
  Hydrophobic surface: 113.936  Hydrophilic surface: 233.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03136917
PUBCHEM-ZINC04576606