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


PUBCHEM-ZINC03613904

 MMsINC code: MMs03022521
Type: Ionized
Formula: C12H24NO2+
SMILES:   O(C(=O)C(C)(C)C)CC[NH+]1CCCCC1
InChI:   InChI=1/C12H23NO2/c1-12(2,3)11(14)15-10-9-13-7-5-4-6-8-13/h4-10H2,1-3H3/p+1

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)=21.3077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.329 g/mol  logS: -1.23903  SlogP: 0.6445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172885  Sterimol/B1: 3.17009  Sterimol/B2: 3.55669  Sterimol/B3: 4.2671
  Sterimol/B4: 4.98023  Sterimol/L: 12.6343 
 
 Surface and Volume Properties
  Accessible surface: 456.022  Positive charged surface: 367.238  Negative charged surface: 88.7849  Volume: 240.375
  Hydrophobic surface: 367.546  Hydrophilic surface: 88.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03022520
PUBCHEM-ZINC03613904