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


PUBCHEM-ZINC05834120

 MMsINC code: MMs03407032
Type: Ionized
Formula: C9H20NO+
SMILES:   O1C(C[NH+](CC1C)CCC)C
InChI:   InChI=1/C9H19NO/c1-4-5-10-6-8(2)11-9(3)7-10/h8-9H,4-7H2,1-3H3/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)=40.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.265 g/mol  logS: -0.93892  SlogP: 0.0885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121181  Sterimol/B1: 2.80093  Sterimol/B2: 3.6088  Sterimol/B3: 3.6314
  Sterimol/B4: 5.07753  Sterimol/L: 12.0911 
 
 Surface and Volume Properties
  Accessible surface: 392.597  Positive charged surface: 318.124  Negative charged surface: 74.4735  Volume: 186.875
  Hydrophobic surface: 304.7  Hydrophilic surface: 87.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03407031
PUBCHEM-ZINC05834120