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


PUBCHEM-ZINC02945756

 MMsINC code: MMs02964378
Type: Ionized
Formula: C13H24NO3+
SMILES:   O(C(=O)CCOCC#CC[NH+](CC)CC)CC
InChI:   InChI=1/C13H23NO3/c1-4-14(5-2)10-7-8-11-16-12-9-13(15)17-6-3/h4-6,9-12H2,1-3H3/p+1

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)=2.99026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.339 g/mol  logS: -1.80664  SlogP: -0.115692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0381617  Sterimol/B1: 2.46051  Sterimol/B2: 3.51023  Sterimol/B3: 4.7477
  Sterimol/B4: 5.75728  Sterimol/L: 18.0762 
 
 Surface and Volume Properties
  Accessible surface: 572.848  Positive charged surface: 436.99  Negative charged surface: 135.858  Volume: 268.375
  Hydrophobic surface: 393.679  Hydrophilic surface: 179.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02964377
PUBCHEM-ZINC02945756