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PUBCHEM-ZINC05727822

 MMsINC code: MMs03361085
Type: Neutral
Formula: C24H31FO5
SMILES:   FC1C2=CC(=O)C=CC2(C2C(C3CC4OC(OC4(C(=O)CO)C3(CC2)C)(C)C)C1)C
InChI:   InChI=1/C24H31FO5/c1-21(2)29-20-11-16-14-10-18(25)17-9-13(27)5-7-22(17,3)15(14)6-8-23(16,4)24(20,30-21)19(28)12-26/h5,7,9,14-16,18,20,26H,6,8,10-12H2,1-4H3/t14-,15-,16+,18+,20+,22-,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=254.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.505 g/mol  logS: -5.34825  SlogP: 3.7238  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125334  Sterimol/B1: 3.22885  Sterimol/B2: 4.35313  Sterimol/B3: 4.55411
  Sterimol/B4: 5.97744  Sterimol/L: 16.3669 
 
 Surface and Volume Properties
  Accessible surface: 606.939  Positive charged surface: 370.69  Negative charged surface: 236.249  Volume: 385.125
  Hydrophobic surface: 366.617  Hydrophilic surface: 240.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.