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


CHEMDIV-ZINC04035547

 MMsINC code: MMs00923779
Type: Neutral
Formula: C12H20N2O6
SMILES:   O(C(=O)CNC(=O)CCCCC(=O)NCC(OC)=O)C
InChI:   InChI=1/C12H20N2O6/c1-19-11(17)7-13-9(15)5-3-4-6-10(16)14-8-12(18)20-2/h3-8H2,1-2H3,(H,13,15)(H,14,16)

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)=37.2404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.3 g/mol  logS: -0.9194  SlogP: -0.8748  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00956297  Sterimol/B1: 2.37535  Sterimol/B2: 2.37541  Sterimol/B3: 3.16191
  Sterimol/B4: 3.73902  Sterimol/L: 23.0324 
 
 Surface and Volume Properties
  Accessible surface: 584.726  Positive charged surface: 459.094  Negative charged surface: 125.632  Volume: 272.875
  Hydrophobic surface: 389.206  Hydrophilic surface: 195.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.