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


PUBCHEM-ZINC03874570

 MMsINC code: MMs03082457
Type: Neutral
Formula: C16H28N2O4
SMILES:   O(C(CC)CC)C1C=C(CC(N)C1NC(=O)C)C(OCC)=O
InChI:   InChI=1/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14-,15+/m1/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)=61.3421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.41 g/mol  logS: -1.94398  SlogP: 1.2854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26552  Sterimol/B1: 2.10489  Sterimol/B2: 3.67657  Sterimol/B3: 6.15826
  Sterimol/B4: 7.83648  Sterimol/L: 14.8745 
 
 Surface and Volume Properties
  Accessible surface: 576.569  Positive charged surface: 423.598  Negative charged surface: 152.971  Volume: 318.625
  Hydrophobic surface: 405.394  Hydrophilic surface: 171.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.