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


NCID-ZINC01685352

 MMsINC code: MMs02318538
Type: Ionized
Formula: C11H24NO+
SMILES:   OCCC1[NH2+]C(CC1C(C)C)(C)C
InChI:   InChI=1/C11H23NO/c1-8(2)9-7-11(3,4)12-10(9)5-6-13/h8-10,12-13H,5-7H2,1-4H3/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)=37.2624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.319 g/mol  logS: -1.77133  SlogP: 0.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306392  Sterimol/B1: 2.29918  Sterimol/B2: 4.64004  Sterimol/B3: 5.14999
  Sterimol/B4: 5.78786  Sterimol/L: 10.5257 
 
 Surface and Volume Properties
  Accessible surface: 419.838  Positive charged surface: 328.328  Negative charged surface: 91.5092  Volume: 217.75
  Hydrophobic surface: 284.977  Hydrophilic surface: 134.861
 
 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:


MMs02318537
NCID-ZINC01685352