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


PUBCHEM-ZINC05763638

 MMsINC code: MMs03376984
Type: Ionized
Formula: C11H24NO+
SMILES:   OCC[NH2+]C1CCC(CC1(C)C)C
InChI:   InChI=1/C11H23NO/c1-9-4-5-10(12-6-7-13)11(2,3)8-9/h9-10,12-13H,4-8H2,1-3H3/p+1/t9-,10+/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)=30.2379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.319 g/mol  logS: -1.52045  SlogP: 0.7569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296678  Sterimol/B1: 2.29955  Sterimol/B2: 2.76599  Sterimol/B3: 4.64951
  Sterimol/B4: 6.99211  Sterimol/L: 10.7811 
 
 Surface and Volume Properties
  Accessible surface: 416.215  Positive charged surface: 346.623  Negative charged surface: 69.5922  Volume: 217.125
  Hydrophobic surface: 317.954  Hydrophilic surface: 98.261
 
 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:


MMs03376983
PUBCHEM-ZINC05763638