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NCID-ZINC01638160

 MMsINC code: MMs02280783
Type: Neutral
Formula: C23H20O8
SMILES:   O1c2cc(O)c3c(OC4=C(c5cc(OC)c(OC)cc5OC4O)C3=O)c2CC1C(C)=C
InChI:   InChI=1/C23H20O8/c1-9(2)13-6-11-14(29-13)7-12(24)19-20(25)18-10-5-16(27-3)17(28-4)8-15(10)30-23(26)22(18)31-21(11)19/h5,7-8,13,23-24,26H,1,6H2,2-4H3/t13-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.405 g/mol  logS: -4.92173  SlogP: 2.98617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0303148  Sterimol/B1: 1.969  Sterimol/B2: 3.9752  Sterimol/B3: 4.92626
  Sterimol/B4: 6.37314  Sterimol/L: 19.5734 
 
 Surface and Volume Properties
  Accessible surface: 668.02  Positive charged surface: 470.737  Negative charged surface: 197.283  Volume: 374.75
  Hydrophobic surface: 474.316  Hydrophilic surface: 193.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.