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ASINEX-ZINC04834218

 MMsINC code: MMs00376172
Type: Neutral
Formula: C17H26N2O6
SMILES:   O1CCN(CCOCCOCCOCC1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H26N2O6/c20-19(21)17-3-1-16(2-4-17)15-18-5-7-22-9-11-24-13-14-25-12-10-23-8-6-18/h1-4H,5-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.403 g/mol  logS: -2.76596  SlogP: 1.7432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069354  Sterimol/B1: 2.21726  Sterimol/B2: 4.71342  Sterimol/B3: 5.42933
  Sterimol/B4: 5.66409  Sterimol/L: 17.4674 
 
 Surface and Volume Properties
  Accessible surface: 582.763  Positive charged surface: 415.526  Negative charged surface: 167.237  Volume: 335.5
  Hydrophobic surface: 463.488  Hydrophilic surface: 119.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00376173
ASINEX-ZINC04834218