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PUBCHEM-ZINC04655271

 MMsINC code: MMs03147618
Type: Neutral
Formula: C23H29FO6
SMILES:   FC12C(C3CCC(O)(C(=O)COC(=O)C)C3(CC1O)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C23H29FO6/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/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18+,20+,21+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=244.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.477 g/mol  logS: -3.59543  SlogP: 2.6404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.278033  Sterimol/B1: 2.48278  Sterimol/B2: 3.15212  Sterimol/B3: 4.88693
  Sterimol/B4: 10.4372  Sterimol/L: 13.22 
 
 Surface and Volume Properties
  Accessible surface: 571.305  Positive charged surface: 348.962  Negative charged surface: 222.343  Volume: 378.5
  Hydrophobic surface: 378.616  Hydrophilic surface: 192.689
 
 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.