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PUBCHEM-ZINC04536554

 MMsINC code: MMs03131157
Type: Neutral
Formula: C22H24ClN3O5
SMILES:   ClCC(=O)C(NC(=O)CNC(=O)CNC(OCc1ccccc1)=O)Cc1ccccc1
InChI:   InChI=1/C22H24ClN3O5/c23-12-19(27)18(11-16-7-3-1-4-8-16)26-21(29)14-24-20(28)13-25-22(30)31-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,24,28)(H,25,30)(H,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.903 g/mol  logS: -4.87897  SlogP: 1.83077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0318859  Sterimol/B1: 2.51215  Sterimol/B2: 3.27952  Sterimol/B3: 3.96069
  Sterimol/B4: 10.902  Sterimol/L: 21.4888 
 
 Surface and Volume Properties
  Accessible surface: 784.434  Positive charged surface: 438.096  Negative charged surface: 346.338  Volume: 413.75
  Hydrophobic surface: 527.233  Hydrophilic surface: 257.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.