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


MDPI-ZINC04204380

 MMsINC code: MMs02184131
Type: Neutral
Formula: C22H27NO11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(OCc2ccccc2)=O)C1OC(=O)
C
InChI:   InChI=1/C22H27NO11/c1-12(24)29-11-17-19(31-13(2)25)20(32-14(3)26)18(21(34-17)33-15(4)27)23-22(28)30-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H,23,28)/t17-,18-,19-,20-,21-/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)=67.7753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.454 g/mol  logS: -3.44216  SlogP: 1.2623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374112  Sterimol/B1: 2.83375  Sterimol/B2: 3.50269  Sterimol/B3: 3.99536
  Sterimol/B4: 10.6967  Sterimol/L: 19.9149 
 
 Surface and Volume Properties
  Accessible surface: 799.191  Positive charged surface: 487.681  Negative charged surface: 311.509  Volume: 430.125
  Hydrophobic surface: 613.623  Hydrophilic surface: 185.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.