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


PUBCHEM-ZINC06308260

 MMsINC code: MMs03669106
Type: Tautomer
Formula: C20H24N2O6
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CC(O)=O)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C20H24N2O6/c1-20(2)8-14(24)18(15(25)9-20)11(21-10-17(26)27)6-7-12-19-13(23)4-3-5-16(19)28-22-12/h18H,3-10H2,1-2H3,(H,26,27)/b21-11-

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)=95.7895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -2.81252  SlogP: 2.22614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115549  Sterimol/B1: 3.12534  Sterimol/B2: 3.50918  Sterimol/B3: 5.24847
  Sterimol/B4: 8.55066  Sterimol/L: 14.891 
 
 Surface and Volume Properties
  Accessible surface: 618.453  Positive charged surface: 380.491  Negative charged surface: 237.962  Volume: 353.875
  Hydrophobic surface: 384.658  Hydrophilic surface: 233.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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:  
   
Parent related molecule:


MMs03669105
PUBCHEM-ZINC06308260