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


IBS-ZINC05176828

 MMsINC code: MMs01927451
Type: Neutral
Formula: C23H19ClN2O3
SMILES:   Clc1ccc(cc1)COc1cc(O)c(cc1)-c1n[nH]cc1-c1ccccc1OC
InChI:   InChI=1/C23H19ClN2O3/c1-28-22-5-3-2-4-18(22)20-13-25-26-23(20)19-11-10-17(12-21(19)27)29-14-15-6-8-16(24)9-7-15/h2-13,27H,14H2,1H3,(H,25,26)

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)=119.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.869 g/mol  logS: -6.88348  SlogP: 5.9567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124217  Sterimol/B1: 2.35311  Sterimol/B2: 4.41812  Sterimol/B3: 6.4421
  Sterimol/B4: 7.03778  Sterimol/L: 18.6552 
 
 Surface and Volume Properties
  Accessible surface: 667.341  Positive charged surface: 382.254  Negative charged surface: 285.087  Volume: 378.375
  Hydrophobic surface: 541.395  Hydrophilic surface: 125.946
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.