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


IBS-ZINC02151007

 MMsINC code: MMs01795889
Type: Neutral
Formula: C24H28O5
SMILES:   O1c2cc(OCC3C(CCC(O)=O)(C)C(CC=C3C)C(C)=C)ccc2C=CC1=O
InChI:   InChI=1/C24H28O5/c1-15(2)19-9-5-16(3)20(24(19,4)12-11-22(25)26)14-28-18-8-6-17-7-10-23(27)29-21(17)13-18/h5-8,10,13,19-20H,1,9,11-12,14H2,2-4H3,(H,25,26)/t19-,20+,24+/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)=137.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.483 g/mol  logS: -5.95283  SlogP: 5.0272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110428  Sterimol/B1: 2.93935  Sterimol/B2: 3.00481  Sterimol/B3: 5.90378
  Sterimol/B4: 8.16705  Sterimol/L: 17.3982 
 
 Surface and Volume Properties
  Accessible surface: 650.115  Positive charged surface: 372.975  Negative charged surface: 277.14  Volume: 388
  Hydrophobic surface: 431.282  Hydrophilic surface: 218.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01795890
IBS-ZINC02151007