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MICROSOURCE-ZINC03977838

 MMsINC code: MMs02188430
Type: Neutral
Formula: C24H31FO6
SMILES:   FC1C2=CC(=O)C=CC2(C2C(C3CC4OC(OC4(C(=O)CO)C3(CC2O)C)(C)C)C1)
C
InChI:   InChI=1/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17+,19+,20-,22-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.504 g/mol  logS: -4.31704  SlogP: 2.6946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.336352  Sterimol/B1: 2.3569  Sterimol/B2: 4.09431  Sterimol/B3: 5.60038
  Sterimol/B4: 7.89153  Sterimol/L: 12.9687 
 
 Surface and Volume Properties
  Accessible surface: 577.591  Positive charged surface: 373.131  Negative charged surface: 204.461  Volume: 390.375
  Hydrophobic surface: 338.298  Hydrophilic surface: 239.293
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.