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


SIAL-ZINC04534255

 MMsINC code: MMs03919153
Type: Neutral
Formula: C21H23NO7
SMILES:   O1C(C(O)C(NC(OCc2ccccc2)=O)C=O)C(O)COC1c1ccccc1
InChI:   InChI=1/C21H23NO7/c23-11-16(22-21(26)28-12-14-7-3-1-4-8-14)18(25)19-17(24)13-27-20(29-19)15-9-5-2-6-10-15/h1-11,16-20,24-25H,12-13H2,(H,22,26)/t16-,17+,18-,19-,20-/m0/s1

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)=88.4899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.415 g/mol  logS: -3.31805  SlogP: 1.6782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166672  Sterimol/B1: 3.67936  Sterimol/B2: 4.91332  Sterimol/B3: 5.90474
  Sterimol/B4: 6.6486  Sterimol/L: 16.2254 
 
 Surface and Volume Properties
  Accessible surface: 686.17  Positive charged surface: 425.973  Negative charged surface: 260.198  Volume: 369.25
  Hydrophobic surface: 513.782  Hydrophilic surface: 172.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.