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ASINEX-ZINC04892863

 MMsINC code: MMs00396558
Type: Neutral
Formula: C24H15FN2O4
SMILES:   Fc1ccccc1N1C(=O)C2C(C3c4c(cccc4)C2([N+](=O)[O-])c2c3cccc2)C1
=O
InChI:   InChI=1/C24H15FN2O4/c25-17-11-5-6-12-18(17)26-22(28)20-19-13-7-1-3-9-15(13)24(27(30)31,21(20)23(26)29)16-10-4-2-8-14(16)19/h1-12,19-21H/t19-,20-,21-,24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.392 g/mol  logS: -6.30241  SlogP: 3.9222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191981  Sterimol/B1: 2.34132  Sterimol/B2: 3.2209  Sterimol/B3: 6.1326
  Sterimol/B4: 8.66891  Sterimol/L: 14.9462 
 
 Surface and Volume Properties
  Accessible surface: 599.741  Positive charged surface: 267.83  Negative charged surface: 331.912  Volume: 353
  Hydrophobic surface: 489.786  Hydrophilic surface: 109.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.