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ASINEX-ZINC05004380

MMsINC code: MMs00433549

Type: Neutral
Formula: C16H32N2O5
SMILES:   O1CCN(CCOCCOCCOCC1)C(=O)C(N)C(CC)C
InChI:   InChI=1/C16H32N2O5/c1-3-14(2)15(17)16(19)18-4-6-20-8-10-22-12-13-23-11-9-21-7-5-18/h14-15H,3-13,17H2,1-2H3/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=173.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.441 g/mol  logS: -1.31385  SlogP: 0.2684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158556  Sterimol/B1: 3.60956  Sterimol/B2: 4.77554  Sterimol/B3: 5.1497
  Sterimol/B4: 5.53829  Sterimol/L: 15.6599 
 
 Surface and Volume Properties
  Accessible surface: 571.276  Positive charged surface: 478.7  Negative charged surface: 92.5765  Volume: 333.5
  Hydrophobic surface: 447.317  Hydrophilic surface: 123.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00433550
ASINEX-ZINC05004380