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


BACHEM-ZINC01605297

 MMsINC code: MMs00482423
Type: Ionized
Formula: C8H8N2O6-2
SMILES:   O=C1NC(CC(=O)[O-])C(=O)NC1CC(=O)[O-]
InChI:   InChI=1/C8H10N2O6/c11-5(12)1-3-7(15)10-4(2-6(13)14)8(16)9-3/h3-4H,1-2H2,(H,9,16)(H,10,15)(H,11,12)(H,13,14)/p-2/t3-,4-/m0/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)=39.8893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.16 g/mol  logS: -0.36094  SlogP: -4.7504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265735  Sterimol/B1: 3.05876  Sterimol/B2: 3.72892  Sterimol/B3: 3.87792
  Sterimol/B4: 4.84772  Sterimol/L: 11.3385 
 
 Surface and Volume Properties
  Accessible surface: 377.813  Positive charged surface: 170.789  Negative charged surface: 207.024  Volume: 177.125
  Hydrophobic surface: 75.6152  Hydrophilic surface: 302.1978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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:  
   
Parent related molecule:


MMs00482422
BACHEM-ZINC01605297