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


ENAMINE-ZINC06048018

 MMsINC code: MMs01650680
Type: Neutral
Formula: C22H15NO3
SMILES:   O=C(\C=C\c1ccccc1[N+](=O)[O-])c1cc-2c(Cc3c-2cccc3)cc1
InChI:   InChI=1/C22H15NO3/c24-22(12-11-15-5-2-4-8-21(15)23(25)26)18-10-9-17-13-16-6-1-3-7-19(16)20(17)14-18/h1-12,14H,13H2/b12-11+

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)=125.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.366 g/mol  logS: -7.651  SlogP: 5.06207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00433923  Sterimol/B1: 2.393  Sterimol/B2: 2.80945  Sterimol/B3: 4.15446
  Sterimol/B4: 5.32177  Sterimol/L: 19.0129 
 
 Surface and Volume Properties
  Accessible surface: 593.212  Positive charged surface: 269.866  Negative charged surface: 312.399  Volume: 324.75
  Hydrophobic surface: 484.475  Hydrophilic surface: 108.737
 
 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.