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ASINEX-ZINC04851873

 MMsINC code: MMs00382263
Type: Ionized
Formula: C22H20NO3-
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)C1C2CC(C=C2)C1C(=O)[O-]
InChI:   InChI=1/C22H21NO3/c24-21(18-16-11-12-17(13-16)19(18)22(25)26)23-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16-20H,13H2,(H,23,24)(H,25,26)/p-1/t16-,17+,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.406 g/mol  logS: -3.89984  SlogP: 2.1759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195361  Sterimol/B1: 2.50947  Sterimol/B2: 4.22968  Sterimol/B3: 4.56623
  Sterimol/B4: 8.97396  Sterimol/L: 13.9267 
 
 Surface and Volume Properties
  Accessible surface: 575.924  Positive charged surface: 339.649  Negative charged surface: 236.274  Volume: 338.875
  Hydrophobic surface: 477.966  Hydrophilic surface: 97.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00382262
ASINEX-ZINC04851873