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


FDA-ZINC00000802

 MMsINC code: MMs01724821
Type: Neutral
Formula: C19H23NO5
SMILES:   O(C)c1c(OC)cc(cc1OC)CC1NCCc2c1cc(O)c(O)c2
InChI:   InChI=1/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/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)=125.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.395 g/mol  logS: -2.56586  SlogP: 2.64854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940752  Sterimol/B1: 2.36418  Sterimol/B2: 2.70504  Sterimol/B3: 5.17278
  Sterimol/B4: 9.06258  Sterimol/L: 16.9401 
 
 Surface and Volume Properties
  Accessible surface: 613.387  Positive charged surface: 489.361  Negative charged surface: 124.026  Volume: 329.75
  Hydrophobic surface: 485.646  Hydrophilic surface: 127.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   

Ions/Tautomers related molecules


MMs01724822
FDA-ZINC00000802