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IBS-ZINC02129161

 MMsINC code: MMs01792231
Type: Neutral
Formula: C24H33FO5
SMILES:   FC1C2=CC(=O)CCC2(C2C(C3CC4OC(OC4(C(=O)CO)C3(CC2)C)(C)C)C1)C
InChI:   InChI=1/C24H33FO5/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/h9,14-16,18,20,26H,5-8,10-12H2,1-4H3/t14-,15+,16+,18+,20-,22-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.521 g/mol  logS: -4.92612  SlogP: 3.9478  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150722  Sterimol/B1: 2.24908  Sterimol/B2: 2.37688  Sterimol/B3: 6.09957
  Sterimol/B4: 7.44493  Sterimol/L: 15.7421 
 
 Surface and Volume Properties
  Accessible surface: 599.292  Positive charged surface: 380.894  Negative charged surface: 218.398  Volume: 393
  Hydrophobic surface: 375.929  Hydrophilic surface: 223.363
 
 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.