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


PUBCHEM-ZINC01068994

MMsINC code: MMs02763714

Type: Neutral
Formula: C23H32O6
SMILES:   O(C(=O)C)C1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)CO
InChI:   InChI=1/C23H32O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h10,16-18,20,24,27H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22+,23+/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)=149.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.503 g/mol  logS: -3.55284  SlogP: 2.3524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.245509  Sterimol/B1: 2.22585  Sterimol/B2: 2.39691  Sterimol/B3: 6.45597
  Sterimol/B4: 7.64608  Sterimol/L: 15.5866 
 
 Surface and Volume Properties
  Accessible surface: 567.733  Positive charged surface: 370.759  Negative charged surface: 196.974  Volume: 381.25
  Hydrophobic surface: 390.821  Hydrophilic surface: 176.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.