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


PUBCHEM-ZINC03871230

 MMsINC code: MMs03080310
Type: Neutral
Formula: C20H32O4
SMILES:   O1C2(C(C3(C(C(O)C2O)C(CCC3)(C)C)C)C(=O)CC1(C=C)C)C
InChI:   InChI=1/C20H32O4/c1-7-18(4)11-12(21)14-19(5)10-8-9-17(2,3)15(19)13(22)16(23)20(14,6)24-18/h7,13-16,22-23H,1,8-11H2,2-6H3/t13-,14+,15+,16-,18+,19+,20-/m0/s1

Download   format file 
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)=166.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.472 g/mol  logS: -4.34077  SlogP: 2.8634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30392  Sterimol/B1: 2.22142  Sterimol/B2: 4.51758  Sterimol/B3: 5.18614
  Sterimol/B4: 6.60092  Sterimol/L: 12.7946 
 
 Surface and Volume Properties
  Accessible surface: 515.988  Positive charged surface: 348.985  Negative charged surface: 167.003  Volume: 337.5
  Hydrophobic surface: 326.169  Hydrophilic surface: 189.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.