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


ASINEX-ZINC03175487

 MMsINC code: MMs00287679
Type: Neutral
Formula: C15H15NO4
SMILES:   OC=1c2c(N(CC=C)C(=O)C=1C(OCC)=O)cccc2
InChI:   InChI=1/C15H15NO4/c1-3-9-16-11-8-6-5-7-10(11)13(17)12(14(16)18)15(19)20-4-2/h3,5-8,17H,1,4,9H2,2H3

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)=49.7066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -3.02448  SlogP: 2.0514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428714  Sterimol/B1: 2.51313  Sterimol/B2: 3.51683  Sterimol/B3: 5.51369
  Sterimol/B4: 5.58899  Sterimol/L: 14.7338 
 
 Surface and Volume Properties
  Accessible surface: 499.462  Positive charged surface: 321.982  Negative charged surface: 177.48  Volume: 258.125
  Hydrophobic surface: 338.802  Hydrophilic surface: 160.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.