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IBS-ZINC02345411

 MMsINC code: MMs01838602
Type: Ionized
Formula: C18H15ClN3O5-
SMILES:   Clc1ccccc1CC(=O)NN/C(/O)=C\C(=O)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C18H16ClN3O5/c19-13-7-3-1-5-11(13)9-16(24)21-22-17(25)10-15(23)20-14-8-4-2-6-12(14)18(26)27/h1-8,10,22,25H,9H2,(H,20,23)(H,21,24)(H,26,27)/p-1/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.787 g/mol  logS: -4.4862  SlogP: 0.90487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533702  Sterimol/B1: 3.11375  Sterimol/B2: 3.30747  Sterimol/B3: 5.00113
  Sterimol/B4: 7.05995  Sterimol/L: 17.7645 
 
 Surface and Volume Properties
  Accessible surface: 627.509  Positive charged surface: 304.098  Negative charged surface: 323.412  Volume: 336.375
  Hydrophobic surface: 432.245  Hydrophilic surface: 195.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01838596
IBS-ZINC02345411