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PUBCHEM-ZINC05044265

 MMsINC code: MMs03192544
Type: Tautomer
Formula: C17H16O3
SMILES:   Oc1cc(ccc1/C(/O)=C/C(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C17H16O3/c1-11-4-3-5-13(8-11)15(18)10-17(20)14-7-6-12(2)9-16(14)19/h3-10,19-20H,1-2H3/b17-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5862 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: 0.0347695  Sterimol/B1: 3.18169  Sterimol/B2: 3.31744  Sterimol/B3: 3.71845
  Sterimol/B4: 5.0261  Sterimol/L: 16.9736 
 
 Surface and Volume Properties
  Accessible surface: 524.413  Positive charged surface: 304.046  Negative charged surface: 220.368  Volume: 268.5
  Hydrophobic surface: 416.067  Hydrophilic surface: 108.346
 
 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:


MMs03192542
PUBCHEM-ZINC05044265