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


IBS-ZINC00545622

 MMsINC code: MMs01752316
Type: Neutral
Formula: C19H20N2O4
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OCC)cc1O)c1ccc(OC)cc1
InChI:   InChI=1/C19H20N2O4/c1-4-24-15-9-10-16(17(22)11-15)18-19(12(2)20-21-18)25-14-7-5-13(23-3)6-8-14/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)=109.226 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: 0.147721  Sterimol/B1: 4.16574  Sterimol/B2: 4.30366  Sterimol/B3: 5.29154
  Sterimol/B4: 7.06613  Sterimol/L: 14.6266 
 
 Surface and Volume Properties
  Accessible surface: 603.477  Positive charged surface: 420.869  Negative charged surface: 182.608  Volume: 324
  Hydrophobic surface: 464.742  Hydrophilic surface: 138.735
 
 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.