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


ASINEX-ZINC04955439

 MMsINC code: MMs00412928
Type: Ionized
Formula: C9H18NO+
SMILES:   OC1C2C([NH2+]CC1)CCCC2
InChI:   InChI=1/C9H17NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h7-11H,1-6H2/p+1/t7-,8+,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)=11.7163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.249 g/mol  logS: -0.82686  SlogP: -0.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260018  Sterimol/B1: 2.52592  Sterimol/B2: 2.88716  Sterimol/B3: 3.54745
  Sterimol/B4: 4.94604  Sterimol/L: 9.87911 
 
 Surface and Volume Properties
  Accessible surface: 344.329  Positive charged surface: 289.109  Negative charged surface: 55.2196  Volume: 169.25
  Hydrophobic surface: 269.786  Hydrophilic surface: 74.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00412927
ASINEX-ZINC04955439