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


BACHEM-ZINC02555029

 MMsINC code: MMs00483615
Type: Neutral
Formula: C12H24N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(CCCCN)C(OC)=O
InChI:   InChI=1/C12H24N2O4/c1-12(2,3)18-11(16)14-9(10(15)17-4)7-5-6-8-13/h9H,5-8,13H2,1-4H3,(H,14,16)/t9-/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)=29.8962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.334 g/mol  logS: -1.5264  SlogP: 1.1817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068171  Sterimol/B1: 3.26828  Sterimol/B2: 3.5766  Sterimol/B3: 4.93149
  Sterimol/B4: 6.95801  Sterimol/L: 14.5361 
 
 Surface and Volume Properties
  Accessible surface: 545.919  Positive charged surface: 426.333  Negative charged surface: 119.587  Volume: 264
  Hydrophobic surface: 361.433  Hydrophilic surface: 184.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00483616
BACHEM-ZINC02555029