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


CHEMBRIDGE-ZINC01079302

 MMsINC code: MMs00659425
Type: Neutral
Formula: C23H20ClNO5
SMILES:   Clc1ccccc1C(O)c1cc2OCCOc2cc1NC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C23H20ClNO5/c1-28-15-6-4-5-14(11-15)23(27)25-19-13-21-20(29-9-10-30-21)12-17(19)22(26)16-7-2-3-8-18(16)24/h2-8,11-13,22,26H,9-10H2,1H3,(H,25,27)/t22-/m1/s1

Download   format file 
Drug Similarity  |  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)=146.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.868 g/mol  logS: -5.92806  SlogP: 4.5493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864576  Sterimol/B1: 3.13628  Sterimol/B2: 5.13023  Sterimol/B3: 5.56983
  Sterimol/B4: 7.54292  Sterimol/L: 17.2281 
 
 Surface and Volume Properties
  Accessible surface: 655.825  Positive charged surface: 412.846  Negative charged surface: 242.979  Volume: 378.75
  Hydrophobic surface: 563.933  Hydrophilic surface: 91.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.