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IBS-ZINC02146696

 MMsINC code: MMs01795149
Type: Neutral
Formula: C20H19NO6
SMILES:   O1C23C(C(C1C=C2)C(O)=O)C(=O)N(Cc1cc2OCOc2cc1)C3C(C)=C
InChI:   InChI=1/C20H19NO6/c1-10(2)17-20-6-5-13(27-20)15(19(23)24)16(20)18(22)21(17)8-11-3-4-12-14(7-11)26-9-25-12/h3-7,13,15-17H,1,8-9H2,2H3,(H,23,24)/t13-,15-,16-,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.373 g/mol  logS: -2.49708  SlogP: 1.993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146767  Sterimol/B1: 2.30908  Sterimol/B2: 2.33292  Sterimol/B3: 5.52396
  Sterimol/B4: 8.56507  Sterimol/L: 14.9504 
 
 Surface and Volume Properties
  Accessible surface: 573.398  Positive charged surface: 353.794  Negative charged surface: 219.604  Volume: 328.625
  Hydrophobic surface: 331.92  Hydrophilic surface: 241.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01795150
IBS-ZINC02146696