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


ASINEX-ZINC04535504

 MMsINC code: MMs00349176
Type: Neutral
Formula: C20H20N2O5
SMILES:   O1CCN(CC1)c1ccc(N2C(=O)C3C(C4CC3C=C4)C2=O)cc1C(O)=O
InChI:   InChI=1/C20H20N2O5/c23-18-16-11-1-2-12(9-11)17(16)19(24)22(18)13-3-4-15(14(10-13)20(25)26)21-5-7-27-8-6-21/h1-4,10-12,16-17H,5-9H2,(H,25,26)/t11-,12+,16-,17-/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)=224.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -2.55006  SlogP: 1.5329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565406  Sterimol/B1: 2.91422  Sterimol/B2: 3.50314  Sterimol/B3: 3.68881
  Sterimol/B4: 7.03367  Sterimol/L: 16.4381 
 
 Surface and Volume Properties
  Accessible surface: 580.583  Positive charged surface: 404.429  Negative charged surface: 176.154  Volume: 331.25
  Hydrophobic surface: 384.579  Hydrophilic surface: 196.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.