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PUBCHEM-ZINC03873459

 MMsINC code: MMs03081958
Type: Tautomer
Formula: C24H30O8
SMILES:   O(C)c1cc(O)c(C(=O)CCC)c(O)c1CC1C(=O)C(C)(C)C(=O)\C(=C(/O)\CC
C)\C1=O
InChI:   InChI=1/C24H30O8/c1-6-8-14(25)18-16(27)11-17(32-5)12(20(18)28)10-13-21(29)19(15(26)9-7-2)23(31)24(3,4)22(13)30/h11,13,26-28H,6-10H2,1-5H3/b19-15+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.496 g/mol  logS: -3.87432  SlogP: 3.60717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0576539  Sterimol/B1: 3.45046  Sterimol/B2: 3.61301  Sterimol/B3: 4.02886
  Sterimol/B4: 10.6613  Sterimol/L: 15.8946 
 
 Surface and Volume Properties
  Accessible surface: 690.378  Positive charged surface: 486.442  Negative charged surface: 203.937  Volume: 419.75
  Hydrophobic surface: 452.616  Hydrophilic surface: 237.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03081956
PUBCHEM-ZINC03873459