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ASINEX-ZINC00190241

 MMsINC code: MMs00088535
Type: Neutral
Formula: C18H12N2O5
SMILES:   OC(=O)c1cccc([N+](=O)[O-])c1C(=O)Nc1cc2c(cc1)cccc2
InChI:   InChI=1/C18H12N2O5/c21-17(16-14(18(22)23)6-3-7-15(16)20(24)25)19-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,(H,19,21)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.303 g/mol  logS: -5.99238  SlogP: 3.6985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575693  Sterimol/B1: 3.3044  Sterimol/B2: 3.35404  Sterimol/B3: 5.2869
  Sterimol/B4: 5.45365  Sterimol/L: 16.4043 
 
 Surface and Volume Properties
  Accessible surface: 539.471  Positive charged surface: 261.258  Negative charged surface: 266.73  Volume: 290
  Hydrophobic surface: 367.693  Hydrophilic surface: 171.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00088536
ASINEX-ZINC00190241