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


BACHEM-ZINC01605652

 MMsINC code: MMs00482438
Type: Neutral
Formula: C6H12N2O4
SMILES:   OC(C(NC(=O)CN)C(O)=O)C
InChI:   InChI=1/C6H12N2O4/c1-3(9)5(6(11)12)8-4(10)2-7/h3,5,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,5+/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)=48.9269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.42502  SlogP: -2.1047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145293  Sterimol/B1: 2.44033  Sterimol/B2: 2.97251  Sterimol/B3: 3.38951
  Sterimol/B4: 6.15021  Sterimol/L: 11.2641 
 
 Surface and Volume Properties
  Accessible surface: 356.192  Positive charged surface: 247.502  Negative charged surface: 108.69  Volume: 154.625
  Hydrophobic surface: 114.207  Hydrophilic surface: 241.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.