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CHEMBRIDGE-ZINC02164713

 MMsINC code: MMs00703262
Type: Neutral
Formula: C16H16N2O6
SMILES:   O(CCCCOc1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H16N2O6/c19-17(20)13-7-1-3-9-15(13)23-11-5-6-12-24-16-10-4-2-8-14(16)18(21)22/h1-4,7-10H,5-6,11-12H2

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Potential Energy
Epot(MMFF94)=104.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.312 g/mol  logS: -5.26398  SlogP: 3.741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00696847  Sterimol/B1: 2.37433  Sterimol/B2: 2.3783  Sterimol/B3: 3.92189
  Sterimol/B4: 5.92825  Sterimol/L: 18.5403 
 
 Surface and Volume Properties
  Accessible surface: 590.238  Positive charged surface: 300.307  Negative charged surface: 289.931  Volume: 293.5
  Hydrophobic surface: 435.014  Hydrophilic surface: 155.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.