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


ENAMINE-ZINC03470836

 MMsINC code: MMs01461315
Type: Neutral
Formula: C24H25NO6
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OC(C(=O)c2ccc(OCC)cc2)C)=O)c1C
InChI:   InChI=1/C24H25NO6/c1-5-28-20-11-9-18(10-12-20)23(26)17(4)30-24(27)19-7-6-8-21(13-19)29-14-22-15(2)25-31-16(22)3/h6-13,17H,5,14H2,1-4H3/t17-/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)=116.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.465 g/mol  logS: -5.66207  SlogP: 4.96374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479039  Sterimol/B1: 2.57316  Sterimol/B2: 4.48189  Sterimol/B3: 4.52779
  Sterimol/B4: 7.25169  Sterimol/L: 22.8276 
 
 Surface and Volume Properties
  Accessible surface: 757.827  Positive charged surface: 433.883  Negative charged surface: 323.945  Volume: 408
  Hydrophobic surface: 612.082  Hydrophilic surface: 145.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.