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ASINEX-ZINC04714236

 MMsINC code: MMs00363826
Type: Neutral
Formula: C16H16N2O7
SMILES:   O(CCOCCOc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H16N2O7/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22/h1-8H,9-12H2

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Potential Energy
Epot(MMFF94)=111.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.311 g/mol  logS: -5.00308  SlogP: 2.9774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726346  Sterimol/B1: 2.56744  Sterimol/B2: 3.57537  Sterimol/B3: 5.23651
  Sterimol/B4: 6.31459  Sterimol/L: 18.5927 
 
 Surface and Volume Properties
  Accessible surface: 623.485  Positive charged surface: 322.941  Negative charged surface: 300.544  Volume: 303.375
  Hydrophobic surface: 443.631  Hydrophilic surface: 179.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.