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NCID-ZINC05809635

 MMsINC code: MMs02499414
Type: Neutral
Formula: C20H20O9
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(O)=O)C1(O)CO)c1ccc(OC)cc1OC
InChI:   InChI=1/C20H20O9/c1-25-10-3-4-11(13(5-10)26-2)17-12-6-15-16(28-9-27-15)7-14(12)29-20(24,8-21)18(17)19(22)23/h3-7,17-18,21,24H,8-9H2,1-2H3,(H,22,23)/t17-,18+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.371 g/mol  logS: -2.72065  SlogP: 1.3385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317347  Sterimol/B1: 2.5185  Sterimol/B2: 6.12881  Sterimol/B3: 6.70043
  Sterimol/B4: 7.636  Sterimol/L: 14.1277 
 
 Surface and Volume Properties
  Accessible surface: 610.296  Positive charged surface: 462.244  Negative charged surface: 148.052  Volume: 346.75
  Hydrophobic surface: 397.427  Hydrophilic surface: 212.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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: 1
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Ions/Tautomers related molecules


MMs02499415
NCID-ZINC05809635