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


IBS-ZINC00540780

 MMsINC code: MMs01750820
Type: Neutral
Formula: C18H18N2O4
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OC)cc1O)c1ccccc1OC
InChI:   InChI=1/C18H18N2O4/c1-11-18(24-16-7-5-4-6-15(16)23-3)17(20-19-11)13-9-8-12(22-2)10-14(13)21/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)=115.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -4.05101  SlogP: 3.90022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175903  Sterimol/B1: 3.26644  Sterimol/B2: 3.41499  Sterimol/B3: 5.82805
  Sterimol/B4: 8.34663  Sterimol/L: 12.8224 
 
 Surface and Volume Properties
  Accessible surface: 571.147  Positive charged surface: 401.789  Negative charged surface: 169.359  Volume: 307.875
  Hydrophobic surface: 454.547  Hydrophilic surface: 116.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.