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IBS-ZINC03999067

 MMsINC code: MMs01873613
Type: Neutral
Formula: C19H30N2O8
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1cc(NC2OC(C)C(O)C(O)C2O)ccc1C
InChI:   InChI=1/C19H30N2O8/c1-7-4-5-10(20-18-16(26)14(24)12(22)8(2)28-18)6-11(7)21-19-17(27)15(25)13(23)9(3)29-19/h4-6,8-9,12-27H,1-3H3/t8-,9-,12+,13+,14+,15+,16+,17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.455 g/mol  logS: -0.92187  SlogP: -1.52618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108741  Sterimol/B1: 2.23002  Sterimol/B2: 3.78601  Sterimol/B3: 5.16305
  Sterimol/B4: 9.22439  Sterimol/L: 16.7224 
 
 Surface and Volume Properties
  Accessible surface: 676.505  Positive charged surface: 471.772  Negative charged surface: 204.733  Volume: 376.75
  Hydrophobic surface: 382.329  Hydrophilic surface: 294.176
 
 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.