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ASINEX-ZINC05005320

 MMsINC code: MMs00433688
Type: Neutral
Formula: C18H28N2O8
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1cc(NC2OC(C)C(O)C(O)C2O)ccc1
InChI:   InChI=1/C18H28N2O8/c1-7-11(21)13(23)15(25)17(27-7)19-9-4-3-5-10(6-9)20-18-16(26)14(24)12(22)8(2)28-18/h3-8,11-26H,1-2H3/t7-,8-,11-,12+,13-,14+,15-,16+,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=166.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.428 g/mol  logS: -0.7614  SlogP: -1.8346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158983  Sterimol/B1: 2.11062  Sterimol/B2: 4.55891  Sterimol/B3: 6.37985
  Sterimol/B4: 7.29256  Sterimol/L: 15.1402 
 
 Surface and Volume Properties
  Accessible surface: 644.312  Positive charged surface: 451.714  Negative charged surface: 192.597  Volume: 354.875
  Hydrophobic surface: 357.266  Hydrophilic surface: 287.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.