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


ACROSORGANICS-ZINC01687649

 MMsINC code: MMs00010966
Type: Neutral
Formula: C6H12N2O4
SMILES:   OC(=O)CNCCNCC(O)=O
InChI:   InChI=1/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)

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)=35.5823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.8839  SlogP: -1.6652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266344  Sterimol/B1: 2.37503  Sterimol/B2: 2.37576  Sterimol/B3: 2.78111
  Sterimol/B4: 3.72106  Sterimol/L: 15.1117 
 
 Surface and Volume Properties
  Accessible surface: 390.717  Positive charged surface: 280.28  Negative charged surface: 110.437  Volume: 161.25
  Hydrophobic surface: 150.886  Hydrophilic surface: 239.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00010967
ACROSORGANICS-ZINC01687649