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


BACHEM-ZINC04760080

 MMsINC code: MMs00484795
Type: Neutral
Formula: C16H30N2O6
SMILES:   O(C(C)(C)C)C(=O)NC(CCCCNC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C16H30N2O6/c1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20)/t11-/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)=31.1208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.424 g/mol  logS: -2.65373  SlogP: 2.6593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365874  Sterimol/B1: 2.7333  Sterimol/B2: 3.07949  Sterimol/B3: 4.18722
  Sterimol/B4: 8.42082  Sterimol/L: 19.4195 
 
 Surface and Volume Properties
  Accessible surface: 669.96  Positive charged surface: 472.987  Negative charged surface: 196.974  Volume: 341.25
  Hydrophobic surface: 394.048  Hydrophilic surface: 275.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   

Ions/Tautomers related molecules


MMs00484796
BACHEM-ZINC04760080