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NCID-ZINC05544652

 MMsINC code: MMs02473332
Type: Tautomer
Formula: C25H26O10
SMILES:   O1c2cc(C(\C(=C(\O)/C)\C(=O)C)c3cc(OC)c(OC(=O)C)c(OC)c3)c(OC(
=O)C)cc2OC1
InChI:   InChI=1/C25H26O10/c1-12(26)23(13(2)27)24(16-7-21(30-5)25(35-15(4)29)22(8-16)31-6)17-9-19-20(33-11-32-19)10-18(17)34-14(3)28/h7-10,24,26H,11H2,1-6H3/b23-12-/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.473 g/mol  logS: -4.36083  SlogP: 3.836  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.380525  Sterimol/B1: 2.41944  Sterimol/B2: 2.44926  Sterimol/B3: 9.00016
  Sterimol/B4: 9.72119  Sterimol/L: 15.0815 
 
 Surface and Volume Properties
  Accessible surface: 715.079  Positive charged surface: 487.699  Negative charged surface: 227.38  Volume: 430.375
  Hydrophobic surface: 556.973  Hydrophilic surface: 158.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02473330
NCID-ZINC05544652