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


CHEMBLOCK-ZINC00710021

 MMsINC code: MMs00507269
Type: Neutral
Formula: C24H21NO6
SMILES:   O1C(ON(CC1COc1ccccc1)C(=O)c1ccccc1)c1cc2OCOc2cc1
InChI:   InChI=1/C24H21NO6/c26-23(17-7-3-1-4-8-17)25-14-20(15-27-19-9-5-2-6-10-19)30-24(31-25)18-11-12-21-22(13-18)29-16-28-21/h1-13,20,24H,14-16H2/t20-,24+/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)=152.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.433 g/mol  logS: -5.41951  SlogP: 4.0612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0365488  Sterimol/B1: 3.09079  Sterimol/B2: 3.78806  Sterimol/B3: 3.98733
  Sterimol/B4: 9.70657  Sterimol/L: 18.4337 
 
 Surface and Volume Properties
  Accessible surface: 691.77  Positive charged surface: 404.84  Negative charged surface: 286.93  Volume: 386
  Hydrophobic surface: 586.133  Hydrophilic surface: 105.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.