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


ASINEX-ZINC02619087

 MMsINC code: MMs00275819
Type: Neutral
Formula: C16H23NO3
SMILES:   O1CCCC1CNCc1cc(OC)c(OCC=C)cc1
InChI:   InChI=1/C16H23NO3/c1-3-8-20-15-7-6-13(10-16(15)18-2)11-17-12-14-5-4-9-19-14/h3,6-7,10,14,17H,1,4-5,8-9,11-12H2,2H3/t14-/m1/s1

Download   format file 
Drug Similarity  |  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)=74.8976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.41739  SlogP: 2.795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596103  Sterimol/B1: 2.42541  Sterimol/B2: 3.25102  Sterimol/B3: 4.42599
  Sterimol/B4: 7.37451  Sterimol/L: 18.8287 
 
 Surface and Volume Properties
  Accessible surface: 584.679  Positive charged surface: 446.055  Negative charged surface: 138.624  Volume: 289.375
  Hydrophobic surface: 481.678  Hydrophilic surface: 103.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00275820
ASINEX-ZINC02619087