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


ASINEX-ZINC04343581

 MMsINC code: MMs00326358
Type: Neutral
Formula: C11H15NO2
SMILES:   O1CCCC1COc1ccccc1N
InChI:   InChI=1/C11H15NO2/c12-10-5-1-2-6-11(10)14-8-9-4-3-7-13-9/h1-2,5-6,9H,3-4,7-8,12H2/t9-/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)=61.8065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.85116  SlogP: 1.8266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497496  Sterimol/B1: 2.96766  Sterimol/B2: 3.42923  Sterimol/B3: 3.44519
  Sterimol/B4: 5.14897  Sterimol/L: 13.3504 
 
 Surface and Volume Properties
  Accessible surface: 424.32  Positive charged surface: 308.96  Negative charged surface: 115.36  Volume: 197.375
  Hydrophobic surface: 354.07  Hydrophilic surface: 70.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.