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PUBCHEM-ZINC05858365

 MMsINC code: MMs03421036
Type: Neutral
Formula: C21H18O8
SMILES:   O(c1cc(cc(OC)c1OC(=O)C)\C=C\C(O)=O)c1ccc(cc1)\C=C\C(O)=O
InChI:   InChI=1/C21H18O8/c1-13(22)28-21-17(27-2)11-15(6-10-20(25)26)12-18(21)29-16-7-3-14(4-8-16)5-9-19(23)24/h3-12H,1-2H3,(H,23,24)(H,25,26)/b9-5+,10-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.367 g/mol  logS: -4.52193  SlogP: 3.6084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620247  Sterimol/B1: 2.01042  Sterimol/B2: 2.8797  Sterimol/B3: 4.77866
  Sterimol/B4: 13.0368  Sterimol/L: 18.3522 
 
 Surface and Volume Properties
  Accessible surface: 681.542  Positive charged surface: 387.385  Negative charged surface: 294.157  Volume: 360
  Hydrophobic surface: 433.944  Hydrophilic surface: 247.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03421037
PUBCHEM-ZINC05858365