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ENAMINE-ZINC06281673

 MMsINC code: MMs01660523
Type: Neutral
Formula: C21H17N2O3-
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(=O)[O-])/C(/CC2)=C/c1cc(ccc1C)C
InChI:   InChI=1/C21H18N2O3/c1-12-3-4-13(2)16(9-12)10-14-7-8-23-19(14)22-18-11-15(21(25)26)5-6-17(18)20(23)24/h3-6,9-11H,7-8H2,1-2H3,(H,25,26)/p-1/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.378 g/mol  logS: -5.57722  SlogP: 2.64004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999451  Sterimol/B1: 2.44639  Sterimol/B2: 4.26637  Sterimol/B3: 5.7982
  Sterimol/B4: 6.47494  Sterimol/L: 17.4805 
 
 Surface and Volume Properties
  Accessible surface: 601.496  Positive charged surface: 344.638  Negative charged surface: 256.857  Volume: 329.875
  Hydrophobic surface: 454.904  Hydrophilic surface: 146.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs01660524
ENAMINE-ZINC06281673