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


ASINEX-ZINC02948192

 MMsINC code: MMs00281742
Type: Ionized
Formula: C16H26NO3-
SMILES:   O=C(N(CCCC)CCCC)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C16H27NO3/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16(19)20/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,19,20)/p-1/t13-,14-/m0/s1

Download   format file 
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)=10.1664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -1.93327  SlogP: 1.7475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148799  Sterimol/B1: 3.79548  Sterimol/B2: 4.1273  Sterimol/B3: 4.2102
  Sterimol/B4: 8.37196  Sterimol/L: 14.871 
 
 Surface and Volume Properties
  Accessible surface: 550.603  Positive charged surface: 379.411  Negative charged surface: 171.193  Volume: 298.5
  Hydrophobic surface: 391.776  Hydrophilic surface: 158.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00281741
ASINEX-ZINC02948192