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MDPI-ZINC04262789

 MMsINC code: MMs02184951
Type: Tautomer
Formula: C21H18O8
SMILES:   O(C)C1C2Cc3c(C(=O)C2(O)C(O)=C(C(=O)C)C1=O)c(O)c1c(c3)cccc1O
InChI:   InChI=1/C21H18O8/c1-8(22)13-17(25)18(29-2)11-7-10-6-9-4-3-5-12(23)14(9)16(24)15(10)20(27)21(11,28)19(13)26/h3-6,11,18,23-24,26,28H,7H2,1-2H3/t11-,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.367 g/mol  logS: -4.05246  SlogP: 1.33587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178403  Sterimol/B1: 2.18834  Sterimol/B2: 3.34156  Sterimol/B3: 5.5885
  Sterimol/B4: 6.92778  Sterimol/L: 15.2873 
 
 Surface and Volume Properties
  Accessible surface: 577.895  Positive charged surface: 364.601  Negative charged surface: 202.983  Volume: 337.5
  Hydrophobic surface: 382.647  Hydrophilic surface: 195.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02184949
MDPI-ZINC04262789