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


PUBCHEM-ZINC05734979

 MMsINC code: MMs03365098
Type: Neutral
Formula: C20H34O4
SMILES:   O1C/C(/CCC(O)C1(CCCC(C(=O)CC=C(C)C)C)C)=C\CO
InChI:   InChI=1/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3/b17-11+/t16-,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)=104.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.488 g/mol  logS: -2.776  SlogP: 3.5669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0436581  Sterimol/B1: 2.14928  Sterimol/B2: 2.6767  Sterimol/B3: 4.45475
  Sterimol/B4: 7.06389  Sterimol/L: 20.9987 
 
 Surface and Volume Properties
  Accessible surface: 660.153  Positive charged surface: 480.776  Negative charged surface: 179.377  Volume: 363.125
  Hydrophobic surface: 460.07  Hydrophilic surface: 200.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.