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


ASINEX-ZINC00754340

 MMsINC code: MMs00156969
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(C)c1cc(OC)ccc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C20H20N2O4/c1-25-11-7-8-13(17(9-11)26-2)18-19-14(10-16(22-18)20(23)24)12-5-3-4-6-15(12)21-19/h3-9,16,18,21-22H,10H2,1-2H3,(H,23,24)/t16-,18+/m0/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)=100.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.61657  SlogP: 2.96887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244559  Sterimol/B1: 2.33274  Sterimol/B2: 5.46003  Sterimol/B3: 5.72127
  Sterimol/B4: 7.28039  Sterimol/L: 15.2054 
 
 Surface and Volume Properties
  Accessible surface: 591.288  Positive charged surface: 411.355  Negative charged surface: 173.963  Volume: 328.875
  Hydrophobic surface: 475.046  Hydrophilic surface: 116.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.