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


IFLAB-ZINC04584368

 MMsINC code: MMs02062138
Type: Neutral
Formula: C22H22N2O6
SMILES:   O1c2cc(NC(=O)COc3c4c(ccc3)C(=O)N(C=C4)CCOCC)ccc2OC1
InChI:   InChI=1/C22H22N2O6/c1-2-27-11-10-24-9-8-16-17(22(24)26)4-3-5-18(16)28-13-21(25)23-15-6-7-19-20(12-15)30-14-29-19/h3-9,12H,2,10-11,13-14H2,1H3,(H,23,25)

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)=118.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -4.29175  SlogP: 2.8958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540272  Sterimol/B1: 2.45314  Sterimol/B2: 4.21581  Sterimol/B3: 5.83855
  Sterimol/B4: 6.21372  Sterimol/L: 21.1851 
 
 Surface and Volume Properties
  Accessible surface: 705.615  Positive charged surface: 487.589  Negative charged surface: 218.026  Volume: 378.125
  Hydrophobic surface: 552.919  Hydrophilic surface: 152.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.