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


PUBCHEM-ZINC01088791

 MMsINC code: MMs02767377
Type: Neutral
Formula: C22H22N2O5
SMILES:   OC(=O)C1(CC=C(CC1c1ccc([N+](=O)[O-])cc1)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C22H22N2O5/c1-15-11-12-22(21(26)27,20(25)23-14-16-5-3-2-4-6-16)19(13-15)17-7-9-18(10-8-17)24(28)29/h2-11,19H,12-14H2,1H3,(H,23,25)(H,26,27)/t19-,22-/m0/s1

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)=95.2511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.7144  SlogP: 4.0723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136  Sterimol/B1: 2.46661  Sterimol/B2: 4.10252  Sterimol/B3: 4.20913
  Sterimol/B4: 11.5148  Sterimol/L: 14.926 
 
 Surface and Volume Properties
  Accessible surface: 633.41  Positive charged surface: 357.707  Negative charged surface: 275.703  Volume: 362.375
  Hydrophobic surface: 467.771  Hydrophilic surface: 165.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02767378
PUBCHEM-ZINC01088791