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MDPI-ZINC03846721

 MMsINC code: MMs02180225
Type: Neutral
Formula: C22H15ClN2O4
SMILES:   Cl\C(=C/c1ccccc1)\c1cc(\C=C/c2ccccc2)c([N+](=O)[O-])cc1[N+](
=O)[O-]
InChI:   InChI=1/C22H15ClN2O4/c23-20(13-17-9-5-2-6-10-17)19-14-18(12-11-16-7-3-1-4-8-16)21(24(26)27)15-22(19)25(28)29/h1-15H/b12-11-,20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.825 g/mol  logS: -8.60418  SlogP: 6.4103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.495513  Sterimol/B1: 3.5317  Sterimol/B2: 4.54371  Sterimol/B3: 5.98726
  Sterimol/B4: 7.99008  Sterimol/L: 12.102 
 
 Surface and Volume Properties
  Accessible surface: 582.118  Positive charged surface: 244.36  Negative charged surface: 337.758  Volume: 357.25
  Hydrophobic surface: 450.646  Hydrophilic surface: 131.472
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.