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PUBCHEM-ZINC05044292

 MMsINC code: MMs03192563
Type: Tautomer
Formula: C17H16O4
SMILES:   O(C)c1cc(C(=O)\C=C(\O)/c2cc(ccc2)C)c(O)cc1
InChI:   InChI=1/C17H16O4/c1-11-4-3-5-12(8-11)16(19)10-17(20)14-9-13(21-2)6-7-15(14)18/h3-10,18-19H,1-2H3/b16-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.311 g/mol  logS: -3.79994  SlogP: 3.49102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0776541  Sterimol/B1: 2.39505  Sterimol/B2: 2.46697  Sterimol/B3: 5.01846
  Sterimol/B4: 7.29357  Sterimol/L: 15.3245 
 
 Surface and Volume Properties
  Accessible surface: 519.898  Positive charged surface: 337.383  Negative charged surface: 182.515  Volume: 274.125
  Hydrophobic surface: 414.433  Hydrophilic surface: 105.465
 
 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:


MMs03192559
PUBCHEM-ZINC05044292