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


CHEMDIV-ZINC03908577

 MMsINC code: MMs00920327
Type: Neutral
Formula: C18H16N2O3
SMILES:   o1nc(cc1-c1ccccc1O)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C18H16N2O3/c1-11-7-8-13(9-12(11)2)19-18(22)15-10-17(23-20-15)14-5-3-4-6-16(14)21/h3-10,21H,1-2H3,(H,19,22)

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)=100.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -5.13521  SlogP: 3.91634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106214  Sterimol/B1: 2.546  Sterimol/B2: 3.0939  Sterimol/B3: 4.25411
  Sterimol/B4: 4.3962  Sterimol/L: 18.7224 
 
 Surface and Volume Properties
  Accessible surface: 570.916  Positive charged surface: 321.606  Negative charged surface: 249.31  Volume: 293.875
  Hydrophobic surface: 450.784  Hydrophilic surface: 120.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.