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


PUBCHEM-ZINC03872411

 MMsINC code: MMs03081259
Type: Neutral
Formula: C20H34O4
SMILES:   O1C(C(C\C(=C\C(C(=O)C(C(O)C(CC)C)C)C)\C)C)C(C)C1=O
InChI:   InChI=1/C20H34O4/c1-8-12(3)17(21)15(6)18(22)13(4)9-11(2)10-14(5)19-16(7)20(23)24-19/h9,12-17,19,21H,8,10H2,1-7H3/b11-9+/t12-,13-,14+,15+,16-,17-,19+/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)=93.2553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.488 g/mol  logS: -3.20853  SlogP: 3.7687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111199  Sterimol/B1: 2.50479  Sterimol/B2: 3.96188  Sterimol/B3: 4.14675
  Sterimol/B4: 8.45098  Sterimol/L: 17.2273 
 
 Surface and Volume Properties
  Accessible surface: 633.323  Positive charged surface: 375.814  Negative charged surface: 222.815  Volume: 363.75
  Hydrophobic surface: 399.029  Hydrophilic surface: 234.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.