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


PUBCHEM-ZINC04762693

 MMsINC code: MMs03167797
Type: Ionized
Formula: C6H11N2O4-
SMILES:   OCC(NC(=O)CNC)C(=O)[O-]
InChI:   InChI=1/C6H12N2O4/c1-7-2-5(10)8-4(3-9)6(11)12/h4,7,9H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t4-/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)=39.6818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.164 g/mol  logS: 0.4162  SlogP: -3.5672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884098  Sterimol/B1: 2.81229  Sterimol/B2: 3.32001  Sterimol/B3: 3.64381
  Sterimol/B4: 4.2279  Sterimol/L: 12.2445 
 
 Surface and Volume Properties
  Accessible surface: 373.12  Positive charged surface: 259.051  Negative charged surface: 114.069  Volume: 156.625
  Hydrophobic surface: 177.092  Hydrophilic surface: 196.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs03167796
PUBCHEM-ZINC04762693