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CHEMBRIDGE-ZINC02164925

 MMsINC code: MMs00703271
Type: Neutral
Formula: C16H16N2O6
SMILES:   O(CCCCOc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H16N2O6/c19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22/h3-10H,1-2,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5493 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: 0.00558951  Sterimol/B1: 2.3745  Sterimol/B2: 2.37628  Sterimol/B3: 2.91934
  Sterimol/B4: 5.2953  Sterimol/L: 21.9482 
 
 Surface and Volume Properties
  Accessible surface: 599.632  Positive charged surface: 289.592  Negative charged surface: 310.04  Volume: 297.75
  Hydrophobic surface: 420.316  Hydrophilic surface: 179.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.