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


ANALYTICONDISCOVERY-ZINC04235815

 MMsINC code: MMs00031565
Type: Neutral
Formula: C23H24N2O6
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(=O)C)C(NC(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C23H24N2O6/c1-13-3-5-16(6-4-13)22(27)25-18-11-29-21-19(12-30-20(18)21)31-23(28)24-17-9-7-15(8-10-17)14(2)26/h3-10,18-21H,11-12H2,1-2H3,(H,24,28)(H,25,27)/t18-,19+,20+,21+/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)=125.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.453 g/mol  logS: -4.97341  SlogP: 2.71092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161656  Sterimol/B1: 2.6626  Sterimol/B2: 2.92149  Sterimol/B3: 4.52566
  Sterimol/B4: 5.49365  Sterimol/L: 25.0434 
 
 Surface and Volume Properties
  Accessible surface: 727.868  Positive charged surface: 459.237  Negative charged surface: 268.631  Volume: 390.875
  Hydrophobic surface: 569.735  Hydrophilic surface: 158.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.