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


ENAMINE-ZINC03257687

 MMsINC code: MMs01334604
Type: Neutral
Formula: C6H10N2O4
SMILES:   OC1CC(N(C1)C(=O)N)C(O)=O
InChI:   InChI=1/C6H10N2O4/c7-6(12)8-2-3(9)1-4(8)5(10)11/h3-4,9H,1-2H2,(H2,7,12)(H,10,11)/t3-,4-/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)=8.38364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.156 g/mol  logS: 0.25176  SlogP: -1.4151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168325  Sterimol/B1: 2.82493  Sterimol/B2: 3.32992  Sterimol/B3: 3.35431
  Sterimol/B4: 5.85488  Sterimol/L: 9.24193 
 
 Surface and Volume Properties
  Accessible surface: 341.585  Positive charged surface: 232.182  Negative charged surface: 109.403  Volume: 147.5
  Hydrophobic surface: 106.908  Hydrophilic surface: 234.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01334605
ENAMINE-ZINC03257687