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


PUBCHEM-ZINC05854900

 MMsINC code: MMs03419056
Type: Ionized
Formula: C20H19N2O5-
SMILES:   O=C1N(CCC1c1cc([nH]c1/C(/O)=C/C(=O)C)C(=O)[O-])Cc1ccccc1
InChI:   InChI=1/C20H20N2O5/c1-12(23)9-17(24)18-15(10-16(21-18)20(26)27)14-7-8-22(19(14)25)11-13-5-3-2-4-6-13/h2-6,9-10,14,21,24H,7-8,11H2,1H3,(H,26,27)/p-1/b17-9-/t14-/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)=37.7055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.381 g/mol  logS: -2.95064  SlogP: 1.6486  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.091923  Sterimol/B1: 2.37919  Sterimol/B2: 3.05791  Sterimol/B3: 4.54517
  Sterimol/B4: 10.4234  Sterimol/L: 16.1627 
 
 Surface and Volume Properties
  Accessible surface: 629.47  Positive charged surface: 357.445  Negative charged surface: 272.025  Volume: 341
  Hydrophobic surface: 406.537  Hydrophilic surface: 222.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03419049
PUBCHEM-ZINC05854900