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


CHEMDIV-ZINC00423696

 MMsINC code: MMs00850554
Type: Neutral
Formula: C17H14N2O4
SMILES:   o1nc(cc1-c1cc(OC)ccc1)C(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C17H14N2O4/c1-22-14-7-2-4-11(8-14)16-10-15(19-23-16)17(21)18-12-5-3-6-13(20)9-12/h2-10,20H,1H3,(H,18,21)

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)=93.0007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.309 g/mol  logS: -4.23775  SlogP: 3.3081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011597  Sterimol/B1: 2.60494  Sterimol/B2: 2.99888  Sterimol/B3: 3.1205
  Sterimol/B4: 5.13417  Sterimol/L: 19.3784 
 
 Surface and Volume Properties
  Accessible surface: 555.673  Positive charged surface: 332.019  Negative charged surface: 223.654  Volume: 284.25
  Hydrophobic surface: 415.764  Hydrophilic surface: 139.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.