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PUBCHEM-ZINC05044292

 MMsINC code: MMs03192562
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/h3-10,18,20H,1-2H3/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9368 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: 0.0809157  Sterimol/B1: 2.16017  Sterimol/B2: 3.28919  Sterimol/B3: 4.18931
  Sterimol/B4: 7.87808  Sterimol/L: 15.2534 
 
 Surface and Volume Properties
  Accessible surface: 526.073  Positive charged surface: 335.112  Negative charged surface: 190.96  Volume: 272.125
  Hydrophobic surface: 418.045  Hydrophilic surface: 108.028
 
 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