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PUBCHEM-ZINC05061475

 MMsINC code: MMs03195362
Type: Tautomer
Formula: C20H22O4
SMILES:   O(C)c1cc(C(=O)CC(=O)c2ccc(cc2)C(C)(C)C)c(O)cc1
InChI:   InChI=1/C20H22O4/c1-20(2,3)14-7-5-13(6-8-14)18(22)12-19(23)16-11-15(24-4)9-10-17(16)21/h5-11,21H,12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.392 g/mol  logS: -5.37897  SlogP: 4.154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223776  Sterimol/B1: 2.36923  Sterimol/B2: 4.87884  Sterimol/B3: 5.02687
  Sterimol/B4: 5.3671  Sterimol/L: 17.2508 
 
 Surface and Volume Properties
  Accessible surface: 596.062  Positive charged surface: 387.993  Negative charged surface: 208.069  Volume: 324.375
  Hydrophobic surface: 438.498  Hydrophilic surface: 157.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03195361
PUBCHEM-ZINC05061475