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PUBCHEM-ZINC05061419

 MMsINC code: MMs03195336
Type: Tautomer
Formula: C20H22O3
SMILES:   Oc1cc(ccc1/C(/O)=C\C(=O)c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C20H22O3/c1-13-5-10-16(18(22)11-13)19(23)12-17(21)14-6-8-15(9-7-14)20(2,3)4/h5-12,22-23H,1-4H3/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.393 g/mol  logS: -5.76914  SlogP: 4.77992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0607532  Sterimol/B1: 2.36077  Sterimol/B2: 3.61338  Sterimol/B3: 4.14922
  Sterimol/B4: 7.6451  Sterimol/L: 16.8526 
 
 Surface and Volume Properties
  Accessible surface: 576.469  Positive charged surface: 356.177  Negative charged surface: 220.292  Volume: 318
  Hydrophobic surface: 426.754  Hydrophilic surface: 149.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03195334
PUBCHEM-ZINC05061419