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


PUBCHEM-ZINC05735960

 MMsINC code: MMs03365858
Type: Neutral
Formula: C22H29FO6
SMILES:   FC12C(C3CC(C)C(O)(C(=O)CO)C3(CC1O)C)CC(O)C1=CC(=O)C=CC12C
InChI:   InChI=1/C22H29FO6/c1-11-6-13-14-8-16(26)15-7-12(25)4-5-19(15,2)21(14,23)17(27)9-20(13,3)22(11,29)18(28)10-24/h4-5,7,11,13-14,16-17,24,26-27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16-,17+,19+,20+,21+,22+/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)=199.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.466 g/mol  logS: -2.78122  SlogP: 1.2864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150244  Sterimol/B1: 2.35993  Sterimol/B2: 2.53939  Sterimol/B3: 5.04675
  Sterimol/B4: 7.00215  Sterimol/L: 15.477 
 
 Surface and Volume Properties
  Accessible surface: 561.724  Positive charged surface: 360.432  Negative charged surface: 201.292  Volume: 365.375
  Hydrophobic surface: 301.234  Hydrophilic surface: 260.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.