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


ACROSORGANICS-ZINC03841530

 MMsINC code: MMs00015224
Type: Neutral
Formula: C9H8N2O5
SMILES:   OC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)

Download   format file 
Drug Similarity  |  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)=54.8384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.172 g/mol  logS: -2.31708  SlogP: 0.4092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00602453  Sterimol/B1: 2.37421  Sterimol/B2: 2.37589  Sterimol/B3: 2.5422
  Sterimol/B4: 5.25876  Sterimol/L: 14.6636 
 
 Surface and Volume Properties
  Accessible surface: 405.257  Positive charged surface: 186.533  Negative charged surface: 218.723  Volume: 182.75
  Hydrophobic surface: 175.816  Hydrophilic surface: 229.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00015225
ACROSORGANICS-ZINC03841530