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


IBS-ZINC00630341

 MMsINC code: MMs01755818
Type: Neutral
Formula: C20H20N2O4
SMILES:   O1CCCOc2c1cc(cc2)-c1c(n[nH]c1C)-c1ccc(OC)cc1O
InChI:   InChI=1/C20H20N2O4/c1-12-19(13-4-7-17-18(10-13)26-9-3-8-25-17)20(22-21-12)15-6-5-14(24-2)11-16(15)23/h4-7,10-11,23H,3,8-9H2,1-2H3,(H,21,22)

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)=109.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -5.09567  SlogP: 3.92762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135008  Sterimol/B1: 2.45999  Sterimol/B2: 3.59674  Sterimol/B3: 4.68002
  Sterimol/B4: 11.7241  Sterimol/L: 13.5939 
 
 Surface and Volume Properties
  Accessible surface: 590.712  Positive charged surface: 432.571  Negative charged surface: 158.14  Volume: 332.375
  Hydrophobic surface: 454.346  Hydrophilic surface: 136.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.