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


PUBCHEM-ZINC02517065

 MMsINC code: MMs02891559
Type: Neutral
Formula: C13H26NO4+
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/p+1/t11-/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)=59.8501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.354 g/mol  logS: -1.39877  SlogP: 1.6594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0739552  Sterimol/B1: 3.30811  Sterimol/B2: 3.68329  Sterimol/B3: 3.82393
  Sterimol/B4: 7.20357  Sterimol/L: 15.1364 
 
 Surface and Volume Properties
  Accessible surface: 524.858  Positive charged surface: 434.962  Negative charged surface: 89.8963  Volume: 271.75
  Hydrophobic surface: 360.108  Hydrophilic surface: 164.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02891560
PUBCHEM-ZINC02517065