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IBS-ZINC01554609

 MMsINC code: MMs01771398
Type: Neutral
Formula: C25H22O10
SMILES:   O1c2c(C(=O)C(O)C1c1cc3OC(C(Oc3cc1)CO)c1cc(OC)c(O)cc1)c(O)cc(
O)c2
InChI:   InChI=1/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.441 g/mol  logS: -4.23386  SlogP: 2.5537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751717  Sterimol/B1: 2.46854  Sterimol/B2: 3.04178  Sterimol/B3: 6.70252
  Sterimol/B4: 6.8432  Sterimol/L: 20.5159 
 
 Surface and Volume Properties
  Accessible surface: 749.974  Positive charged surface: 505.071  Negative charged surface: 244.903  Volume: 413.875
  Hydrophobic surface: 458.345  Hydrophilic surface: 291.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.