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CHEMBRIDGE-ZINC00180942

 MMsINC code: MMs00593431
Type: Neutral
Formula: C17H16N2O4
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C17H16N2O4/c1-23-16-7-6-13(10-15(16)19(21)22)17(20)18-9-8-12-4-2-3-5-14(12)11-18/h2-7,10H,8-9,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.325 g/mol  logS: -4.2174  SlogP: 3.06827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119284  Sterimol/B1: 3.20056  Sterimol/B2: 3.36921  Sterimol/B3: 4.85743
  Sterimol/B4: 6.75862  Sterimol/L: 14.2892 
 
 Surface and Volume Properties
  Accessible surface: 531.748  Positive charged surface: 313.487  Negative charged surface: 218.261  Volume: 285.375
  Hydrophobic surface: 418.168  Hydrophilic surface: 113.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.