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


PUBCHEM-ZINC03872996

 MMsINC code: MMs03081642
Type: Neutral
Formula: C8H12N2O6
SMILES:   OC1C(O)C(O)C2N(C1CO)C(=O)C(=O)N2
InChI:   InChI=1/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3+,4+,5+,6+/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)=83.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.192 g/mol  logS: 0.80206  SlogP: -4.2719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335529  Sterimol/B1: 2.50844  Sterimol/B2: 3.08551  Sterimol/B3: 4.26843
  Sterimol/B4: 6.28133  Sterimol/L: 10.3624 
 
 Surface and Volume Properties
  Accessible surface: 381.393  Positive charged surface: 261.515  Negative charged surface: 119.878  Volume: 183.625
  Hydrophobic surface: 95.0024  Hydrophilic surface: 286.3906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.