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


PUBCHEM-ZINC05353680

 MMsINC code: MMs03246205
Type: Neutral
Formula: C11H22N2O4
SMILES:   O(C(C)(C)C)C(=O)C(N)CCCC(N)C(O)=O
InChI:   InChI=1/C11H22N2O4/c1-11(2,3)17-10(16)8(13)6-4-5-7(12)9(14)15/h7-8H,4-6,12-13H2,1-3H3,(H,14,15)/t7-,8-/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)=67.2015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.307 g/mol  logS: -0.96421  SlogP: 0.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892481  Sterimol/B1: 3.49395  Sterimol/B2: 3.68957  Sterimol/B3: 3.89358
  Sterimol/B4: 4.72857  Sterimol/L: 15.0089 
 
 Surface and Volume Properties
  Accessible surface: 504.025  Positive charged surface: 348.439  Negative charged surface: 155.587  Volume: 244.375
  Hydrophobic surface: 234.659  Hydrophilic surface: 269.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.