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


PUBCHEM-ZINC06403279

 MMsINC code: MMs03707894
Type: Ionized
Formula: C12H24NO2+
SMILES:   O(C(=O)C([NH+]1CCCCCCC1)C)CC
InChI:   InChI=1/C12H23NO2/c1-3-15-12(14)11(2)13-9-7-5-4-6-8-10-13/h11H,3-10H2,1-2H3/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)=38.8322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.329 g/mol  logS: -1.99777  SlogP: 0.787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112859  Sterimol/B1: 3.21884  Sterimol/B2: 3.50842  Sterimol/B3: 4.02407
  Sterimol/B4: 4.20082  Sterimol/L: 14.1114 
 
 Surface and Volume Properties
  Accessible surface: 451.795  Positive charged surface: 366.6  Negative charged surface: 85.1945  Volume: 240.125
  Hydrophobic surface: 382.915  Hydrophilic surface: 68.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs03707893
PUBCHEM-ZINC06403279