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CHEMDIV-ZINC01744289

 MMsINC code: MMs00867568
Type: Tautomer
Formula: C20H18O6
SMILES:   O(C(=O)C)c1cc(OC(=O)C)ccc1C(=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/h4-11,21H,1-3H3/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.358 g/mol  logS: -4.36158  SlogP: 3.7091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.270037  Sterimol/B1: 2.26285  Sterimol/B2: 5.96227  Sterimol/B3: 6.44095
  Sterimol/B4: 7.99623  Sterimol/L: 14.0205 
 
 Surface and Volume Properties
  Accessible surface: 608.468  Positive charged surface: 339.337  Negative charged surface: 269.132  Volume: 329.5
  Hydrophobic surface: 489.939  Hydrophilic surface: 118.529
 
 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