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


AURORAFEINCHEMIE-ZINC02111594

 MMsINC code: MMs00450407
Type: Neutral
Formula: C5H10N2O4
SMILES:   OC(=O)C(NC(=O)CN)CO
InChI:   InChI=1/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/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)=36.9757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.145 g/mol  logS: 0.75223  SlogP: -2.4932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110907  Sterimol/B1: 2.25797  Sterimol/B2: 3.02617  Sterimol/B3: 3.17328
  Sterimol/B4: 5.00596  Sterimol/L: 11.3216 
 
 Surface and Volume Properties
  Accessible surface: 348.913  Positive charged surface: 251.332  Negative charged surface: 97.5809  Volume: 138.375
  Hydrophobic surface: 102.309  Hydrophilic surface: 246.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.