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


IBS-ZINC00517567

 MMsINC code: MMs01743817
Type: Neutral
Formula: C19H20N2O4
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OC)cc1O)c1ccc(OCC)cc1
InChI:   InChI=1/C19H20N2O4/c1-4-24-13-5-7-14(8-6-13)25-19-12(2)20-21-18(19)16-10-9-15(23-3)11-17(16)22/h5-11,22H,4H2,1-3H3,(H,20,21)

Download   format file 
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)=109.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.379 g/mol  logS: -4.37822  SlogP: 4.29032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160541  Sterimol/B1: 2.84422  Sterimol/B2: 4.4627  Sterimol/B3: 5.84593
  Sterimol/B4: 8.80703  Sterimol/L: 14.5029 
 
 Surface and Volume Properties
  Accessible surface: 611.352  Positive charged surface: 423.056  Negative charged surface: 188.297  Volume: 323.375
  Hydrophobic surface: 472.901  Hydrophilic surface: 138.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.