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


SIAL-ZINC04546261

 MMsINC code: MMs03922046
Type: Neutral
Formula: C20H26O5
SMILES:   O1C23C(C(C)(C(O)CC2)C1=O)C(C12CC(C(C1)CCC23)=C)C(OC)=O
InChI:   InChI=1/C20H26O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h11-15,21H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15-,18-,19+,20-/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)=109.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.423 g/mol  logS: -3.48714  SlogP: 2.2246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219404  Sterimol/B1: 3.26308  Sterimol/B2: 4.972  Sterimol/B3: 5.37335
  Sterimol/B4: 6.19015  Sterimol/L: 12.9523 
 
 Surface and Volume Properties
  Accessible surface: 529.143  Positive charged surface: 376.068  Negative charged surface: 153.075  Volume: 325.625
  Hydrophobic surface: 380.717  Hydrophilic surface: 148.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.