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


PUBCHEM-ZINC04199364

 MMsINC code: MMs03098439
Type: Neutral
Formula: C28H20FNO5
SMILES:   Fc1cc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccc(cc3)CC)C2=O
)ccc1
InChI:   InChI=1/C28H20FNO5/c1-2-15-10-12-16(13-11-15)23-21-22(27(34)30(26(21)33)18-7-5-6-17(29)14-18)28(35-23)24(31)19-8-3-4-9-20(19)25(28)32/h3-14,21-23H,2H2,1H3/t21-,22+,23+/m1/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)=128.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.468 g/mol  logS: -7.42659  SlogP: 4.17867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118664  Sterimol/B1: 3.54938  Sterimol/B2: 5.25334  Sterimol/B3: 6.72859
  Sterimol/B4: 8.68417  Sterimol/L: 16.6744 
 
 Surface and Volume Properties
  Accessible surface: 703.487  Positive charged surface: 359.311  Negative charged surface: 344.176  Volume: 417.875
  Hydrophobic surface: 570.506  Hydrophilic surface: 132.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.