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INDOFINE-ZINC04349040

 MMsINC code: MMs02091961
Type: Ionized
Formula: C21H17O11-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc2OC(=CC(=O)c2c(O)c1O)c1cccc
c1
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)/p-1/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)=107.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.356 g/mol  logS: -3.69585  SlogP: -1.3497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0571616  Sterimol/B1: 2.76032  Sterimol/B2: 4.03271  Sterimol/B3: 4.72957
  Sterimol/B4: 9.05445  Sterimol/L: 16.7806 
 
 Surface and Volume Properties
  Accessible surface: 642.781  Positive charged surface: 348.622  Negative charged surface: 294.159  Volume: 361
  Hydrophobic surface: 361.768  Hydrophilic surface: 281.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02091960
INDOFINE-ZINC04349040