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PUBCHEM-ZINC01723156

 MMsINC code: MMs02819324
Type: Neutral
Formula: C20H18O4
SMILES:   O=C(/C(/C(=C(/O)\C)/C(=O)c1ccccc1)=C(\O)/C)c1ccccc1
InChI:   InChI=1/C20H18O4/c1-13(21)17(19(23)15-9-5-3-6-10-15)18(14(2)22)20(24)16-11-7-4-8-12-16/h3-12,21-22H,1-2H3/b17-13+,18-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.36 g/mol  logS: -4.18274  SlogP: 4.4162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.275117  Sterimol/B1: 2.17665  Sterimol/B2: 2.75217  Sterimol/B3: 5.76552
  Sterimol/B4: 8.03382  Sterimol/L: 14.9129 
 
 Surface and Volume Properties
  Accessible surface: 552.611  Positive charged surface: 280.68  Negative charged surface: 271.931  Volume: 313
  Hydrophobic surface: 463.92  Hydrophilic surface: 88.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs02819325
PUBCHEM-ZINC01723156