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INDOFINE-ZINC03943903

 MMsINC code: MMs02091738
Type: Neutral
Formula: C21H18O11
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Oc1cc2OC(=CC(=O)c2c(O)c1O)c1ccccc1
InChI:   InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.364 g/mol  logS: -3.4354  SlogP: -0.015  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0606292  Sterimol/B1: 2.62436  Sterimol/B2: 2.87608  Sterimol/B3: 5.04295
  Sterimol/B4: 9.59949  Sterimol/L: 17.0085 
 
 Surface and Volume Properties
  Accessible surface: 668.014  Positive charged surface: 392.75  Negative charged surface: 275.263  Volume: 364.5
  Hydrophobic surface: 332.059  Hydrophilic surface: 335.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02091739
INDOFINE-ZINC03943903