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PUBCHEM-ZINC04666873

 MMsINC code: MMs03150329
Type: Tautomer
Formula: C24H28O6
SMILES:   OC=1CC(CC(=O)C=1C(C=1C(=O)CC(CC=1O)(C)C)c1ccc(cc1)C(O)=O)(C)
C
InChI:   InChI=1/C24H28O6/c1-23(2)9-15(25)20(16(26)10-23)19(13-5-7-14(8-6-13)22(29)30)21-17(27)11-24(3,4)12-18(21)28/h5-8,19,25,27H,9-12H2,1-4H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.482 g/mol  logS: -4.59533  SlogP: 4.8708  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232774  Sterimol/B1: 2.4649  Sterimol/B2: 2.48933  Sterimol/B3: 5.51138
  Sterimol/B4: 9.89098  Sterimol/L: 14.4957 
 
 Surface and Volume Properties
  Accessible surface: 610.171  Positive charged surface: 387.993  Negative charged surface: 222.177  Volume: 384.375
  Hydrophobic surface: 396.227  Hydrophilic surface: 213.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03150327
PUBCHEM-ZINC04666873