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


IBS-ZINC00546153

 MMsINC code: MMs01752536
Type: Neutral
Formula: C18H18N2O3
SMILES:   O(C)c1ccccc1-c1c(n[nH]c1C)-c1ccc(OC)cc1O
InChI:   InChI=1/C18H18N2O3/c1-11-17(14-6-4-5-7-16(14)23-3)18(20-19-11)13-9-8-12(22-2)10-15(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)=114.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -4.69468  SlogP: 3.77492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223352  Sterimol/B1: 4.05586  Sterimol/B2: 4.08219  Sterimol/B3: 5.76015
  Sterimol/B4: 7.09628  Sterimol/L: 13.8784 
 
 Surface and Volume Properties
  Accessible surface: 543.639  Positive charged surface: 395.307  Negative charged surface: 148.332  Volume: 299.125
  Hydrophobic surface: 431.688  Hydrophilic surface: 111.951
 
 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.