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PUBCHEM-ZINC04544802

 MMsINC code: MMs03131742
Type: Neutral
Formula: C24H30F2O6
SMILES:   FC12C(C3CC4OC(OC4(C(=O)CO)C3(CC1O)C)(C)C)CC(F)C1=CC(=O)C=CC1
2C
InChI:   InChI=1/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14+,16+,17-,19+,21+,22+,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=259.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.494 g/mol  logS: -4.25095  SlogP: 3.2066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1824  Sterimol/B1: 2.21909  Sterimol/B2: 3.75907  Sterimol/B3: 4.81259
  Sterimol/B4: 7.88717  Sterimol/L: 14.5292 
 
 Surface and Volume Properties
  Accessible surface: 589.033  Positive charged surface: 364.268  Negative charged surface: 224.766  Volume: 394.125
  Hydrophobic surface: 335.133  Hydrophilic surface: 253.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.