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


CHEMBLOCK-ZINC03626644

 MMsINC code: MMs00538913
Type: Neutral
Formula: C22H27NO5
SMILES:   O(CC(=O)NC(CC(O)=O)c1ccc(cc1)C(C)(C)C)c1ccccc1OC
InChI:   InChI=1/C22H27NO5/c1-22(2,3)16-11-9-15(10-12-16)17(13-21(25)26)23-20(24)14-28-19-8-6-5-7-18(19)27-4/h5-12,17H,13-14H2,1-4H3,(H,23,24)(H,25,26)/t17-/m0/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)=105.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -5.32345  SlogP: 3.7992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511774  Sterimol/B1: 3.75637  Sterimol/B2: 3.8591  Sterimol/B3: 4.94521
  Sterimol/B4: 6.8355  Sterimol/L: 19.2547 
 
 Surface and Volume Properties
  Accessible surface: 695.486  Positive charged surface: 462.966  Negative charged surface: 232.521  Volume: 381
  Hydrophobic surface: 507.827  Hydrophilic surface: 187.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00538914
CHEMBLOCK-ZINC03626644