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NCID-ZINC04921373

 MMsINC code: MMs02416403
Type: Neutral
Formula: C23H22O9
SMILES:   O1CC2Cc3c(cc4OCOc4c3)C(C2(C(O)=O)C1=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C23H22O9/c1-27-17-6-12(7-18(28-2)20(17)29-3)19-14-8-16-15(31-10-32-16)5-11(14)4-13-9-30-22(26)23(13,19)21(24)25/h5-8,13,19H,4,9-10H2,1-3H3,(H,24,25)/t13-,19+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.42 g/mol  logS: -3.6127  SlogP: 2.37307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.388639  Sterimol/B1: 2.55748  Sterimol/B2: 3.86545  Sterimol/B3: 8.08004
  Sterimol/B4: 8.60477  Sterimol/L: 14.0923 
 
 Surface and Volume Properties
  Accessible surface: 624.937  Positive charged surface: 474.959  Negative charged surface: 149.978  Volume: 383.375
  Hydrophobic surface: 440.626  Hydrophilic surface: 184.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02416404
NCID-ZINC04921373