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


SIAL-ZINC04546492

 MMsINC code: MMs03922076
Type: Ionized
Formula: C13H25NO4
SMILES:   O(C(CC(=O)[O-])C[N+](C)(C)C)C(=O)CCCCC
InChI:   InChI=1/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/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)=18.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.346 g/mol  logS: -1.65922  SlogP: 0.3247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0711852  Sterimol/B1: 2.91587  Sterimol/B2: 3.72157  Sterimol/B3: 3.91153
  Sterimol/B4: 7.24229  Sterimol/L: 15.734 
 
 Surface and Volume Properties
  Accessible surface: 534.026  Positive charged surface: 415.052  Negative charged surface: 118.974  Volume: 273.75
  Hydrophobic surface: 357.258  Hydrophilic surface: 176.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03922075
SIAL-ZINC04546492