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


ACROSORGANICS-ZINC01844448

 MMsINC code: MMs00011995
Type: Ionized
Formula: C11H16N2O8-2
SMILES:   O=C([O-])C[NH+](C(C[NH+](CC(=O)[O-])CC(=O)[O-])C)CC(=O)[O-]
InChI:   InChI=1/C11H18N2O8/c1-7(13(5-10(18)19)6-11(20)21)2-12(3-8(14)15)4-9(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/p-2/t7-/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)=94.3406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.255 g/mol  logS: -0.68991  SlogP: -9.8557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186666  Sterimol/B1: 2.61583  Sterimol/B2: 2.77919  Sterimol/B3: 4.54244
  Sterimol/B4: 6.8925  Sterimol/L: 12.5631 
 
 Surface and Volume Properties
  Accessible surface: 479.457  Positive charged surface: 230.134  Negative charged surface: 249.323  Volume: 258.625
  Hydrophobic surface: 136.935  Hydrophilic surface: 342.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 8  Basic groups: 2
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00011994
ACROSORGANICS-ZINC01844448