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


MDPI-ZINC03844361

 MMsINC code: MMs02177622
Type: Neutral
Formula: C13H18N2O6
SMILES:   O=C1N(C)C(=O)N(C)C(C)=C1C(CC(O)=O)C(OCC)=O
InChI:   InChI=1/C13H18N2O6/c1-5-21-12(19)8(6-9(16)17)10-7(2)14(3)13(20)15(4)11(10)18/h8H,5-6H2,1-4H3,(H,16,17)/t8-/m0/s1

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)=15.0432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.295 g/mol  logS: -0.88644  SlogP: 0.4382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277784  Sterimol/B1: 2.83255  Sterimol/B2: 4.52255  Sterimol/B3: 5.08782
  Sterimol/B4: 6.59576  Sterimol/L: 13.5868 
 
 Surface and Volume Properties
  Accessible surface: 512.084  Positive charged surface: 372.624  Negative charged surface: 139.46  Volume: 263.25
  Hydrophobic surface: 331.284  Hydrophilic surface: 180.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02177623
MDPI-ZINC03844361