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


ANALYTICONDISCOVERY-ZINC04236516

MMsINC code: MMs00032396

Type: Neutral
Formula: C28H28N2O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(=O)C)C(NCc2ccc(cc2)-c2ccccc2)C1
InChI:   InChI=1/C28H28N2O5/c1-18(31)20-11-13-23(14-12-20)30-28(32)35-25-17-34-26-24(16-33-27(25)26)29-15-19-7-9-22(10-8-19)21-5-3-2-4-6-21/h2-14,24-27,29H,15-17H2,1H3,(H,30,32)/t24-,25+,26+,27+/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)=152.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.541 g/mol  logS: -6.52024  SlogP: 4.6957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151966  Sterimol/B1: 2.99751  Sterimol/B2: 3.26897  Sterimol/B3: 4.16957
  Sterimol/B4: 4.8629  Sterimol/L: 28.2978 
 
 Surface and Volume Properties
  Accessible surface: 812.859  Positive charged surface: 501.732  Negative charged surface: 300.307  Volume: 456.125
  Hydrophobic surface: 672.297  Hydrophilic surface: 140.562
 
 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: 0

  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00032397
ANALYTICONDISCOVERY-ZINC04236516