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


PUBCHEM-ZINC06168513

 MMsINC code: MMs03577007
Type: Neutral
Formula: C16H28N2O3
SMILES:   O(C(=O)C(NC(=O)NCCC=1CCCCC=1)C(CC)C)C
InChI:   InChI=1/C16H28N2O3/c1-4-12(2)14(15(19)21-3)18-16(20)17-11-10-13-8-6-5-7-9-13/h8,12,14H,4-7,9-11H2,1-3H3,(H2,17,18,20)/t12-,14+/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)=18.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.411 g/mol  logS: -3.22582  SlogP: 2.7638  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0477582  Sterimol/B1: 2.51151  Sterimol/B2: 3.0064  Sterimol/B3: 3.82833
  Sterimol/B4: 8.76303  Sterimol/L: 16.8158 
 
 Surface and Volume Properties
  Accessible surface: 601.822  Positive charged surface: 459.038  Negative charged surface: 142.784  Volume: 309.75
  Hydrophobic surface: 473.405  Hydrophilic surface: 128.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.