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


ACROSORGANICS-ZINC01592422

 MMsINC code: MMs00009694
Type: Ionized
Formula: C6H16NO+
SMILES:   OCCCCCC[NH3+]
InChI:   InChI=1/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2/p+1

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)=1.71062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: 0.13795  SlogP: -0.219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552398  Sterimol/B1: 2.27779  Sterimol/B2: 2.46697  Sterimol/B3: 2.51662
  Sterimol/B4: 3.20448  Sterimol/L: 12.599 
 
 Surface and Volume Properties
  Accessible surface: 347.187  Positive charged surface: 307.341  Negative charged surface: 39.8461  Volume: 140.875
  Hydrophobic surface: 213.931  Hydrophilic surface: 133.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00009693
ACROSORGANICS-ZINC01592422