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


APOLLO-ZINC04285428

 MMsINC code: MMs00058300
Type: Neutral
Formula: C8H18NO+
SMILES:   OC1CC[N+](CC1C)(C)C
InChI:   InChI=1/C8H18NO/c1-7-6-9(2,3)5-4-8(7)10/h7-8,10H,4-6H2,1-3H3/q+1/t7-,8+/m0/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)=37.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: 0.09034  SlogP: 0.4635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347093  Sterimol/B1: 2.54544  Sterimol/B2: 3.38412  Sterimol/B3: 3.42234
  Sterimol/B4: 5.64024  Sterimol/L: 9.47513 
 
 Surface and Volume Properties
  Accessible surface: 334.609  Positive charged surface: 297.737  Negative charged surface: 36.8722  Volume: 162.25
  Hydrophobic surface: 235.039  Hydrophilic surface: 99.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   

Ions/Tautomers related molecules: no related molecules available.