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


PUBCHEM-ZINC00582524

 MMsINC code: MMs02710058
Type: Neutral
Formula: C16H15ClN2O4
SMILES:   Clc1cc(\C=N\NC(=O)c2cc(OC)cc(OC)c2)c(O)cc1
InChI:   InChI=1/C16H15ClN2O4/c1-22-13-6-10(7-14(8-13)23-2)16(21)19-18-9-11-5-12(17)3-4-15(11)20/h3-9,20H,1-2H3,(H,19,21)/b18-9+

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)=104.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.759 g/mol  logS: -4.01125  SlogP: 2.8267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00441479  Sterimol/B1: 2.36283  Sterimol/B2: 2.36884  Sterimol/B3: 2.44481
  Sterimol/B4: 7.03595  Sterimol/L: 18.3231 
 
 Surface and Volume Properties
  Accessible surface: 587.726  Positive charged surface: 365.76  Negative charged surface: 221.966  Volume: 300
  Hydrophobic surface: 464.176  Hydrophilic surface: 123.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.