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


CHEMBLOCK-ZINC04751298

 MMsINC code: MMs00576562
Type: Ionized
Formula: C10H22NO+
SMILES:   OC1C[NH+](CCC1C)C(C)(C)C
InChI:   InChI=1/C10H21NO/c1-8-5-6-11(7-9(8)12)10(2,3)4/h8-9,12H,5-7H2,1-4H3/p+1/t8-,9-/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)=42.5124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.292 g/mol  logS: -0.99728  SlogP: 0.0705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162797  Sterimol/B1: 3.11257  Sterimol/B2: 3.48063  Sterimol/B3: 3.64177
  Sterimol/B4: 4.3427  Sterimol/L: 11.2438 
 
 Surface and Volume Properties
  Accessible surface: 387.084  Positive charged surface: 300.472  Negative charged surface: 86.6127  Volume: 200
  Hydrophobic surface: 272.457  Hydrophilic surface: 114.627
 
 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:  
   
Parent related molecule:


MMs00576561
CHEMBLOCK-ZINC04751298