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


PUBCHEM-ZINC01203453

 MMsINC code: MMs02787233
Type: Neutral
Formula: C22H28O5
SMILES:   O1CC2(COC(=O)C)C(C(C1c1ccc(OC(=O)C)cc1)C(=CC2C)C)C
InChI:   InChI=1/C22H28O5/c1-13-10-14(2)22(11-25-16(4)23)12-26-21(20(13)15(22)3)18-6-8-19(9-7-18)27-17(5)24/h6-10,14-15,20-21H,11-12H2,1-5H3/t14-,15+,20-,21+,22+/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)=163.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.461 g/mol  logS: -4.22553  SlogP: 4.1765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128337  Sterimol/B1: 3.41879  Sterimol/B2: 4.89183  Sterimol/B3: 5.8963
  Sterimol/B4: 7.19939  Sterimol/L: 16.103 
 
 Surface and Volume Properties
  Accessible surface: 622.228  Positive charged surface: 393.899  Negative charged surface: 228.328  Volume: 360.375
  Hydrophobic surface: 493.273  Hydrophilic surface: 128.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.