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PUBCHEM-ZINC05044260

 MMsINC code: MMs03192540
Type: Tautomer
Formula: C17H16O3
SMILES:   Oc1ccc(cc1/C(/O)=C\C(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C17H16O3/c1-11-4-3-5-13(8-11)16(19)10-17(20)14-9-12(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)=91.1761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.312 g/mol  logS: -4.22348  SlogP: 3.79084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101948  Sterimol/B1: 2.21026  Sterimol/B2: 3.4066  Sterimol/B3: 4.34012
  Sterimol/B4: 7.29874  Sterimol/L: 14.5623 
 
 Surface and Volume Properties
  Accessible surface: 512.782  Positive charged surface: 302.672  Negative charged surface: 210.11  Volume: 266.875
  Hydrophobic surface: 415.411  Hydrophilic surface: 97.371
 
 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:


MMs03192537
PUBCHEM-ZINC05044260