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


ASINEX-ZINC00348406

MMsINC code: MMs00122145

Type: Neutral
Formula: C21H17NO4
SMILES:   O(C(=O)c1ccccc1[N+](=O)[O-])c1ccc(cc1C)-c1ccc(cc1)C
InChI:   InChI=1/C21H17NO4/c1-14-7-9-16(10-8-14)17-11-12-20(15(2)13-17)26-21(23)18-5-3-4-6-19(18)22(24)25/h3-13H,1-2H3

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)=126.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.37 g/mol  logS: -7.34994  SlogP: 5.09784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022628  Sterimol/B1: 2.97039  Sterimol/B2: 3.43423  Sterimol/B3: 4.72162
  Sterimol/B4: 5.25227  Sterimol/L: 19.3332 
 
 Surface and Volume Properties
  Accessible surface: 597.315  Positive charged surface: 282.755  Negative charged surface: 303.928  Volume: 329.375
  Hydrophobic surface: 512.091  Hydrophilic surface: 85.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.