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


PUBCHEM-ZINC06419080

 MMsINC code: MMs03720368
Type: Neutral
Formula: C22H26FNO3
SMILES:   Fc1cc(ccc1OC)C(N1CCCCC1C(O)=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C22H26FNO3/c1-14-10-15(2)12-17(11-14)21(16-7-8-20(27-3)18(23)13-16)24-9-5-4-6-19(24)22(25)26/h7-8,10-13,19,21H,4-6,9H2,1-3H3,(H,25,26)/t19-,21-/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)=129.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.452 g/mol  logS: -5.06742  SlogP: 4.57514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282506  Sterimol/B1: 2.09376  Sterimol/B2: 2.68288  Sterimol/B3: 7.21076
  Sterimol/B4: 8.97762  Sterimol/L: 14.35 
 
 Surface and Volume Properties
  Accessible surface: 616.218  Positive charged surface: 429.483  Negative charged surface: 186.735  Volume: 361
  Hydrophobic surface: 550.363  Hydrophilic surface: 65.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.