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


ASINEX-ZINC00226259

 MMsINC code: MMs00094353
Type: Neutral
Formula: C9H10N2O5
SMILES:   OC(C(N)C(O)=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H10N2O5/c10-7(9(13)14)8(12)5-2-1-3-6(4-5)11(15)16/h1-4,7-8,12H,10H2,(H,13,14)/t7-,8+/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)=81.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.188 g/mol  logS: -1.63333  SlogP: 0.1356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729037  Sterimol/B1: 2.521  Sterimol/B2: 3.18401  Sterimol/B3: 3.39955
  Sterimol/B4: 6.37179  Sterimol/L: 12.5269 
 
 Surface and Volume Properties
  Accessible surface: 394.632  Positive charged surface: 180.536  Negative charged surface: 214.096  Volume: 187.5
  Hydrophobic surface: 148.58  Hydrophilic surface: 246.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00094354
ASINEX-ZINC00226259