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


PUBCHEM-ZINC05986132

 MMsINC code: MMs03478290
Type: Tautomer
Formula: C22H22N2O6
SMILES:   O=C1/C(=C(/O)\c2ccncc2)/C(N(CCCOC)C1=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H22N2O6/c1-29-13-3-12-24-18(14-4-6-16(7-5-14)22(28)30-2)17(20(26)21(24)27)19(25)15-8-10-23-11-9-15/h4-11,18,25H,3,12-13H2,1-2H3/b19-17-/t18-/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)=101.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -3.3306  SlogP: 2.4219  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217003  Sterimol/B1: 3.61187  Sterimol/B2: 5.10344  Sterimol/B3: 6.67394
  Sterimol/B4: 7.53652  Sterimol/L: 16.1977 
 
 Surface and Volume Properties
  Accessible surface: 665.949  Positive charged surface: 481.737  Negative charged surface: 184.213  Volume: 380.625
  Hydrophobic surface: 485.742  Hydrophilic surface: 180.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  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:


MMs03478286
PUBCHEM-ZINC05986132