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


CHEMDIV-ZINC04743475

 MMsINC code: MMs00946631
Type: Neutral
Formula: C24H27NO6
SMILES:   O1c2c(ccc(O)c2C)C(C)=C(CCC(=O)NCCc2cc(OC)c(OC)cc2)C1=O
InChI:   InChI=1/C24H27NO6/c1-14-17-6-8-19(26)15(2)23(17)31-24(28)18(14)7-10-22(27)25-12-11-16-5-9-20(29-3)21(13-16)30-4/h5-6,8-9,13,26H,7,10-12H2,1-4H3,(H,25,27)

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)=118.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -4.77605  SlogP: 3.54939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193412  Sterimol/B1: 2.22068  Sterimol/B2: 2.81041  Sterimol/B3: 4.1241
  Sterimol/B4: 7.80699  Sterimol/L: 23.5085 
 
 Surface and Volume Properties
  Accessible surface: 738.754  Positive charged surface: 517.154  Negative charged surface: 221.599  Volume: 410.5
  Hydrophobic surface: 583.463  Hydrophilic surface: 155.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.