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


CHEMDIV-ZINC00205038

 MMsINC code: MMs00839343
Type: Neutral
Formula: C20H19NO4
SMILES:   O(CC)c1cc(OCC)ccc1-c1nc2c(cccc2)c(c1)C(O)=O
InChI:   InChI=1/C20H19NO4/c1-3-24-13-9-10-15(19(11-13)25-4-2)18-12-16(20(22)23)14-7-5-6-8-17(14)21-18/h5-12H,3-4H2,1-2H3,(H,22,23)

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)=102.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -5.09318  SlogP: 4.3974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00938832  Sterimol/B1: 2.379  Sterimol/B2: 2.38785  Sterimol/B3: 5.81278
  Sterimol/B4: 7.62257  Sterimol/L: 17.35 
 
 Surface and Volume Properties
  Accessible surface: 592.912  Positive charged surface: 369.855  Negative charged surface: 211.404  Volume: 320.75
  Hydrophobic surface: 433.898  Hydrophilic surface: 159.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00839344
CHEMDIV-ZINC00205038