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


CHEMSTAR-ZINC04524265

 MMsINC code: MMs01114659
Type: Neutral
Formula: C22H21NO6
SMILES:   O=C1N(CCCOC)C(=O)c2c1cc(cc2)C(OCC(=O)c1ccc(cc1)C)=O
InChI:   InChI=1/C22H21NO6/c1-14-4-6-15(7-5-14)19(24)13-29-22(27)16-8-9-17-18(12-16)21(26)23(20(17)25)10-3-11-28-2/h4-9,12H,3,10-11,13H2,1-2H3

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)=74.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -5.23404  SlogP: 2.66722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140521  Sterimol/B1: 3.06582  Sterimol/B2: 3.51596  Sterimol/B3: 3.54636
  Sterimol/B4: 5.36774  Sterimol/L: 24.6254 
 
 Surface and Volume Properties
  Accessible surface: 704.963  Positive charged surface: 443.1  Negative charged surface: 261.862  Volume: 370.25
  Hydrophobic surface: 544.464  Hydrophilic surface: 160.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.