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


IBS-ZINC02090350

 MMsINC code: MMs01782061
Type: Neutral
Formula: C20H31FO3
SMILES:   FC12C(C3CCC(O)(C)C3(CC1O)C)CCC1CC(=O)CCC12C
InChI:   InChI=1/C20H31FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-16,23-24H,4-11H2,1-3H3/t12-,14-,15+,16-,17-,18+,19-,20-/m1/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)=158.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.463 g/mol  logS: -2.83617  SlogP: 3.832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248849  Sterimol/B1: 2.6621  Sterimol/B2: 4.67863  Sterimol/B3: 4.87582
  Sterimol/B4: 5.42244  Sterimol/L: 13.8973 
 
 Surface and Volume Properties
  Accessible surface: 493.871  Positive charged surface: 346.662  Negative charged surface: 147.209  Volume: 327.625
  Hydrophobic surface: 329.908  Hydrophilic surface: 163.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.