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IBS-ZINC00607882

 MMsINC code: MMs01755385
Type: Neutral
Formula: C23H31FO6
SMILES:   FC12C(C3CCC(O)(C(=O)COC(=O)C)C3(CC1O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18+,20+,21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.493 g/mol  logS: -3.1733  SlogP: 2.8644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152469  Sterimol/B1: 2.2656  Sterimol/B2: 2.96098  Sterimol/B3: 5.39156
  Sterimol/B4: 7.40094  Sterimol/L: 16.3418 
 
 Surface and Volume Properties
  Accessible surface: 614.956  Positive charged surface: 392.34  Negative charged surface: 222.616  Volume: 384.25
  Hydrophobic surface: 398.204  Hydrophilic surface: 216.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.