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


CHEMBRIDGE-ZINC00948775

 MMsINC code: MMs00647380
Type: Neutral
Formula: C23H19ClN2O4
SMILES:   Clc1ccc(cc1)COc1cc(O)c(cc1)-c1n[nH]cc1Oc1ccc(OC)cc1
InChI:   InChI=1/C23H19ClN2O4/c1-28-17-6-8-18(9-7-17)30-22-13-25-26-23(22)20-11-10-19(12-21(20)27)29-14-15-2-4-16(24)5-3-15/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)=123.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.868 g/mol  logS: -6.23981  SlogP: 6.082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389595  Sterimol/B1: 2.28542  Sterimol/B2: 3.1419  Sterimol/B3: 4.40322
  Sterimol/B4: 8.89619  Sterimol/L: 22.433 
 
 Surface and Volume Properties
  Accessible surface: 710.833  Positive charged surface: 412.139  Negative charged surface: 298.694  Volume: 384.75
  Hydrophobic surface: 573.754  Hydrophilic surface: 137.079
 
 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.