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IBS-ZINC01254577

 MMsINC code: MMs01764579
Type: Neutral
Formula: C22H16F2N2O4
SMILES:   Fc1cccc(F)c1CON1c2c([N+]([O-])=C(c3ccc(OC)cc3)C1=O)cccc2
InChI:   InChI=1/C22H16F2N2O4/c1-29-15-11-9-14(10-12-15)21-22(27)26(20-8-3-2-7-19(20)25(21)28)30-13-16-17(23)5-4-6-18(16)24/h2-12H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.376 g/mol  logS: -6.84945  SlogP: 4.3493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243714  Sterimol/B1: 2.54539  Sterimol/B2: 3.50627  Sterimol/B3: 3.6225
  Sterimol/B4: 9.84056  Sterimol/L: 18.0562 
 
 Surface and Volume Properties
  Accessible surface: 635.465  Positive charged surface: 339.684  Negative charged surface: 295.781  Volume: 357.75
  Hydrophobic surface: 566.956  Hydrophilic surface: 68.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.