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


PUBCHEM-ZINC06186322

 MMsINC code: MMs03587417
Type: Neutral
Formula: C23H30O7
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)CC4)C(O)C3)C)C(=O)CC12C)C(=O)COC(=O)
C
InChI:   InChI=1/C23H30O7/c1-12(24)30-11-19(28)23(29)7-5-15-14-9-17(26)16-8-13(25)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17,20,26,29H,4-7,9-11H2,1-3H3/t14-,15+,17+,20+,21-,22+,23-/m1/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)=148.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.486 g/mol  logS: -2.73567  SlogP: 1.5314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114838  Sterimol/B1: 2.48729  Sterimol/B2: 3.28231  Sterimol/B3: 5.62952
  Sterimol/B4: 6.63992  Sterimol/L: 18.7299 
 
 Surface and Volume Properties
  Accessible surface: 621.811  Positive charged surface: 394.583  Negative charged surface: 227.228  Volume: 384.375
  Hydrophobic surface: 395.472  Hydrophilic surface: 226.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.