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NCID-ZINC05811035

 MMsINC code: MMs02500537
Type: Neutral
Formula: C27H32O11
SMILES:   O1C(C(COC(=O)C)C(C(OC)=O)=C1c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(O
C)c(OC)c1
InChI:   InChI=1/C27H32O11/c1-14(28)37-13-17-22(27(29)36-8)24(16-11-20(32-4)26(35-7)21(12-16)33-5)38-23(17)15-9-18(30-2)25(34-6)19(10-15)31-3/h9-12,17,23H,13H2,1-8H3/t17-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.542 g/mol  logS: -4.75946  SlogP: 3.6686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300942  Sterimol/B1: 2.34724  Sterimol/B2: 4.86811  Sterimol/B3: 6.55493
  Sterimol/B4: 13.897  Sterimol/L: 17.3657 
 
 Surface and Volume Properties
  Accessible surface: 806.895  Positive charged surface: 668.711  Negative charged surface: 138.185  Volume: 494
  Hydrophobic surface: 694.908  Hydrophilic surface: 111.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.