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


BACHEM-ZINC02561166

 MMsINC code: MMs00484239
Type: Ionized
Formula: C6H9N2O4-
SMILES:   O=C(NCC(=O)N)CCC(=O)[O-]
InChI:   InChI=1/C6H10N2O4/c7-4(9)3-8-5(10)1-2-6(11)12/h1-3H2,(H2,7,9)(H,8,10)(H,11,12)/p-1

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)=4.18818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.148 g/mol  logS: -0.0618  SlogP: -2.882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238487  Sterimol/B1: 2.37752  Sterimol/B2: 2.3781  Sterimol/B3: 3.18704
  Sterimol/B4: 3.85528  Sterimol/L: 13.6148 
 
 Surface and Volume Properties
  Accessible surface: 363.12  Positive charged surface: 217.494  Negative charged surface: 145.626  Volume: 150.5
  Hydrophobic surface: 99.6166  Hydrophilic surface: 263.5034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00484238
BACHEM-ZINC02561166