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CHEMDIV-ZINC01744289

 MMsINC code: MMs00867567
Type: Tautomer
Formula: C20H18O6
SMILES:   O(C(=O)C)c1cc(OC(=O)C)ccc1/C(/O)=C(\C(=O)C)/c1ccccc1
InChI:   InChI=1/C20H18O6/c1-12(21)19(15-7-5-4-6-8-15)20(24)17-10-9-16(25-13(2)22)11-18(17)26-14(3)23/h4-11,24H,1-3H3/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.358 g/mol  logS: -4.36158  SlogP: 3.5525  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16917  Sterimol/B1: 3.05353  Sterimol/B2: 5.54956  Sterimol/B3: 5.75785
  Sterimol/B4: 6.38417  Sterimol/L: 15.5716 
 
 Surface and Volume Properties
  Accessible surface: 583.954  Positive charged surface: 344.259  Negative charged surface: 239.695  Volume: 328.375
  Hydrophobic surface: 456.064  Hydrophilic surface: 127.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00867566
CHEMDIV-ZINC01744289