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CHEMBRIDGE-ZINC00168668

 MMsINC code: MMs00592710
Type: Neutral
Formula: C16H15FN2O4
SMILES:   Fc1ccc(NC(=O)C(Oc2ccccc2)CC)cc1[N+](=O)[O-]
InChI:   InChI=1/C16H15FN2O4/c1-2-15(23-12-6-4-3-5-7-12)16(20)18-11-8-9-13(17)14(10-11)19(21)22/h3-10,15H,2H2,1H3,(H,18,20)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.304 g/mol  logS: -5.04588  SlogP: 3.53  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098189  Sterimol/B1: 2.55393  Sterimol/B2: 3.44047  Sterimol/B3: 5.07803
  Sterimol/B4: 5.73485  Sterimol/L: 17.0128 
 
 Surface and Volume Properties
  Accessible surface: 540.126  Positive charged surface: 266.925  Negative charged surface: 273.201  Volume: 280.125
  Hydrophobic surface: 397.785  Hydrophilic surface: 142.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.