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CHEMBRIDGE-ZINC01210754

 MMsINC code: MMs00688429
Type: Ionized
Formula: C23H18N3O5-
SMILES:   o1cccc1C(=O)Nc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C23H19N3O5/c27-21(16-7-2-4-9-18(16)25-22(28)20-10-5-11-31-20)26-19(23(29)30)12-14-13-24-17-8-3-1-6-15(14)17/h1-11,13,19,24H,12H2,(H,25,28)(H,26,27)(H,29,30)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.413 g/mol  logS: -5.62813  SlogP: 2.10417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130126  Sterimol/B1: 3.54986  Sterimol/B2: 5.36425  Sterimol/B3: 6.81974
  Sterimol/B4: 7.19107  Sterimol/L: 15.2627 
 
 Surface and Volume Properties
  Accessible surface: 657.548  Positive charged surface: 340.978  Negative charged surface: 312.829  Volume: 383.875
  Hydrophobic surface: 487.886  Hydrophilic surface: 169.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00688428
CHEMBRIDGE-ZINC01210754