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


ASINEX-ZINC04813359

 MMsINC code: MMs00372280
Type: Neutral
Formula: C18H18N2O4
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]nc(c1)-c1ccc(OC)cc1O
InChI:   InChI=1/C18H18N2O4/c1-22-12-5-6-13(16(21)9-12)15-10-14(19-20-15)11-4-7-17(23-2)18(8-11)24-3/h4-10,21H,1-3H3,(H,19,20)

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)=110.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -4.40047  SlogP: 3.4751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00601552  Sterimol/B1: 2.41563  Sterimol/B2: 2.44735  Sterimol/B3: 3.21825
  Sterimol/B4: 6.39778  Sterimol/L: 18.4143 
 
 Surface and Volume Properties
  Accessible surface: 590.522  Positive charged surface: 427.447  Negative charged surface: 163.075  Volume: 309.75
  Hydrophobic surface: 464.516  Hydrophilic surface: 126.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.