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


IBS-ZINC04090017

 MMsINC code: MMs01880297
Type: Neutral
Formula: C24H27NO4
SMILES:   O1c2c(C(C)=C(CC(=O)NC(CCc3ccccc3)C)C1=O)c(OC)cc(c2)C
InChI:   InChI=1/C24H27NO4/c1-15-12-20(28-4)23-17(3)19(24(27)29-21(23)13-15)14-22(26)25-16(2)10-11-18-8-6-5-7-9-18/h5-9,12-13,16H,10-11,14H2,1-4H3,(H,25,26)/t16-/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)=103.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -6.04813  SlogP: 4.22369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498394  Sterimol/B1: 2.98907  Sterimol/B2: 4.57139  Sterimol/B3: 5.04144
  Sterimol/B4: 6.06906  Sterimol/L: 20.2862 
 
 Surface and Volume Properties
  Accessible surface: 701.54  Positive charged surface: 461.878  Negative charged surface: 239.662  Volume: 391.375
  Hydrophobic surface: 601.881  Hydrophilic surface: 99.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.