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


ASINEX-ZINC04298482

 MMsINC code: MMs00323327
Type: Ionized
Formula: C16H28NO3-
SMILES:   O=C(N(CC(C)C)CC(C)C)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C16H29NO3/c1-11(2)9-17(10-12(3)4)15(18)13-7-5-6-8-14(13)16(19)20/h11-14H,5-10H2,1-4H3,(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)=23.6902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.404 g/mol  logS: -2.47069  SlogP: 1.6833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177239  Sterimol/B1: 2.62305  Sterimol/B2: 3.87703  Sterimol/B3: 3.94326
  Sterimol/B4: 8.51872  Sterimol/L: 13.5698 
 
 Surface and Volume Properties
  Accessible surface: 521.24  Positive charged surface: 362.407  Negative charged surface: 158.833  Volume: 301.25
  Hydrophobic surface: 377.086  Hydrophilic surface: 144.154
 
 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:


MMs00323326
ASINEX-ZINC04298482