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ASINEX-ZINC04976741

 MMsINC code: MMs00420357
Type: Ionized
Formula: C23H19N2O5-
SMILES:   o1cccc1C(=O)N\C(=C/c1ccccc1)\C(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C23H20N2O5/c26-21(25-19(23(28)29)15-17-10-5-2-6-11-17)18(14-16-8-3-1-4-9-16)24-22(27)20-12-7-13-30-20/h1-14,19H,15H2,(H,24,27)(H,25,26)(H,28,29)/p-1/b18-14+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.414 g/mol  logS: -5.88008  SlogP: 1.52787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148218  Sterimol/B1: 2.17793  Sterimol/B2: 3.2631  Sterimol/B3: 6.60456
  Sterimol/B4: 9.26141  Sterimol/L: 16.5942 
 
 Surface and Volume Properties
  Accessible surface: 659.202  Positive charged surface: 341.209  Negative charged surface: 317.993  Volume: 381.25
  Hydrophobic surface: 523.655  Hydrophilic surface: 135.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00420356
ASINEX-ZINC04976741