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PUBCHEM-ZINC05882687

 MMsINC code: MMs03427145
Type: Tautomer
Formula: C21H24O4
SMILES:   OC1=C(C)C(=O)c2c(C1=O)c(C\C=C(/CCC=C(C)C)\C)c(O)cc2
InChI:   InChI=1/C21H24O4/c1-12(2)6-5-7-13(3)8-9-15-17(22)11-10-16-18(15)21(25)20(24)14(4)19(16)23/h6,8,10-11,22,24H,5,7,9H2,1-4H3/b13-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.419 g/mol  logS: -5.65126  SlogP: 4.83837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159788  Sterimol/B1: 2.96971  Sterimol/B2: 4.412  Sterimol/B3: 5.3353
  Sterimol/B4: 6.52218  Sterimol/L: 16.649 
 
 Surface and Volume Properties
  Accessible surface: 602.467  Positive charged surface: 374.071  Negative charged surface: 228.395  Volume: 340.5
  Hydrophobic surface: 456.983  Hydrophilic surface: 145.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03427144
PUBCHEM-ZINC05882687