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


ENAMINE-ZINC00307675

MMsINC code: MMs01228288

Type: Neutral
Formula: C18H18N2O3
SMILES:   O(C)c1c(O)c(ccc1OC)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C18H18N2O3/c1-11-15(12-7-5-4-6-8-12)16(20-19-11)13-9-10-14(22-2)18(23-3)17(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)=108.239 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: 0.104044  Sterimol/B1: 2.94007  Sterimol/B2: 3.42435  Sterimol/B3: 4.51763
  Sterimol/B4: 7.37503  Sterimol/L: 13.4313 
 
 Surface and Volume Properties
  Accessible surface: 557.627  Positive charged surface: 405.371  Negative charged surface: 152.256  Volume: 303.125
  Hydrophobic surface: 445.434  Hydrophilic surface: 112.193
 
 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.