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


ASINEX-ZINC01604365

 MMsINC code: MMs00255429
Type: Neutral
Formula: C11H15NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCC=C
InChI:   InChI=1/C11H15NO3/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(14)15/h2-4,8-9H,1,5-7H2,(H,12,13)(H,14,15)/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)=9.3622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -0.18664  SlogP: 0.9556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170352  Sterimol/B1: 3.1603  Sterimol/B2: 3.94267  Sterimol/B3: 3.96235
  Sterimol/B4: 5.1965  Sterimol/L: 12.0056 
 
 Surface and Volume Properties
  Accessible surface: 416.409  Positive charged surface: 280.481  Negative charged surface: 135.928  Volume: 205.5
  Hydrophobic surface: 237.724  Hydrophilic surface: 178.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00255430
ASINEX-ZINC01604365