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ASINEX-ZINC00236339

 MMsINC code: MMs00095854
Type: Neutral
Formula: C15H22N2O5
SMILES:   O1CCN(CCOCCOCC1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H22N2O5/c18-17(19)15-3-1-14(2-4-15)13-16-5-7-20-9-11-22-12-10-21-8-6-16/h1-4H,5-13H2

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Potential Energy
Epot(MMFF94)=134.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.35 g/mol  logS: -2.62332  SlogP: 1.7266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169235  Sterimol/B1: 2.9427  Sterimol/B2: 3.66427  Sterimol/B3: 4.97555
  Sterimol/B4: 6.25371  Sterimol/L: 14.7711 
 
 Surface and Volume Properties
  Accessible surface: 515.349  Positive charged surface: 363.85  Negative charged surface: 151.499  Volume: 294.75
  Hydrophobic surface: 402.334  Hydrophilic surface: 113.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00095855
ASINEX-ZINC00236339