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


NCID-ZINC01617482

 MMsINC code: MMs02266632
Type: Tautomer
Formula: C20H24N2O6
SMILES:   O(C(=O)C(\C=N/C(Cc1c2c([nH]c1)cccc2)C(OC)=O)C(OCC)=O)CC
InChI:   InChI=1/C20H24N2O6/c1-4-27-18(23)15(19(24)28-5-2)12-22-17(20(25)26-3)10-13-11-21-16-9-7-6-8-14(13)16/h6-9,11-12,15,17,21H,4-5,10H2,1-3H3/b22-12+/t17-/m1/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)=3.10488e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -3.47254  SlogP: 2.06517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139978  Sterimol/B1: 2.55631  Sterimol/B2: 3.40596  Sterimol/B3: 4.91406
  Sterimol/B4: 11.898  Sterimol/L: 13.6528 
 
 Surface and Volume Properties
  Accessible surface: 690.228  Positive charged surface: 493.613  Negative charged surface: 193.382  Volume: 370.375
  Hydrophobic surface: 533.813  Hydrophilic surface: 156.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs02266631
NCID-ZINC01617482