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


PUBCHEM-ZINC00363052

 MMsINC code: MMs02663003
Type: Neutral
Formula: C22H15NO3
SMILES:   OC(=O)c1cc(NC(=O)c2c3c(cc4c2cccc4)cccc3)ccc1
InChI:   InChI=1/C22H15NO3/c24-21(23-17-9-5-8-16(13-17)22(25)26)20-18-10-3-1-6-14(18)12-15-7-2-4-11-19(15)20/h1-13H,(H,23,24)(H,25,26)

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)=101.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.366 g/mol  logS: -7.08003  SlogP: 4.9435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669034  Sterimol/B1: 2.48234  Sterimol/B2: 3.27077  Sterimol/B3: 4.14022
  Sterimol/B4: 9.73858  Sterimol/L: 15.2697 
 
 Surface and Volume Properties
  Accessible surface: 583.03  Positive charged surface: 285.495  Negative charged surface: 277.867  Volume: 321.875
  Hydrophobic surface: 452.315  Hydrophilic surface: 130.715
 
 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


MMs02663004
PUBCHEM-ZINC00363052