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


PUBCHEM-ZINC04340363

 MMsINC code: MMs03114972
Type: Neutral
Formula: C22H28F2O5
SMILES:   FC12C(C3CC(C)C(O)(C(=O)CO)C3(CC1O)C)CC(F)C1=CC(=O)C=CC12C
InChI:   InChI=1/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,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)=173.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.457 g/mol  logS: -3.30745  SlogP: 2.6835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.2119  Sterimol/B1: 2.67146  Sterimol/B2: 2.77409  Sterimol/B3: 5.86821
  Sterimol/B4: 7.49928  Sterimol/L: 14.1341 
 
 Surface and Volume Properties
  Accessible surface: 549.351  Positive charged surface: 346.71  Negative charged surface: 202.641  Volume: 363.75
  Hydrophobic surface: 315.014  Hydrophilic surface: 234.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.