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


ASINEX-ZINC04008933

 MMsINC code: MMs00295900
Type: Neutral
Formula: C15H17NO3
SMILES:   Oc1ccccc1N1C(=O)C2C(CCC(C2)C)C1=O
InChI:   InChI=1/C15H17NO3/c1-9-6-7-10-11(8-9)15(19)16(14(10)18)12-4-2-3-5-13(12)17/h2-5,9-11,17H,6-8H2,1H3/t9-,10+,11+/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)=74.8944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -3.26618  SlogP: 2.3178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114314  Sterimol/B1: 2.59867  Sterimol/B2: 3.79125  Sterimol/B3: 4.01706
  Sterimol/B4: 4.96551  Sterimol/L: 13.9421 
 
 Surface and Volume Properties
  Accessible surface: 465.102  Positive charged surface: 285.54  Negative charged surface: 179.562  Volume: 247.125
  Hydrophobic surface: 340.597  Hydrophilic surface: 124.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.