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PHARMEK-ZINC01795873

 MMsINC code: MMs02622123
Type: Ionized
Formula: C23H24ClN2O4+
SMILES:   Clc1ccc(cc1)C\1N(CC[NH+]2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1ccccc
1
InChI:   InChI=1/C23H23ClN2O4/c24-18-8-6-16(7-9-18)20-19(21(27)17-4-2-1-3-5-17)22(28)23(29)26(20)11-10-25-12-14-30-15-13-25/h1-9,20,27H,10-15H2/p+1/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.908 g/mol  logS: -4.76187  SlogP: 1.7723  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0789832  Sterimol/B1: 3.00021  Sterimol/B2: 3.31755  Sterimol/B3: 4.77321
  Sterimol/B4: 9.05698  Sterimol/L: 17.7972 
 
 Surface and Volume Properties
  Accessible surface: 680.192  Positive charged surface: 415.084  Negative charged surface: 265.108  Volume: 400.625
  Hydrophobic surface: 550.668  Hydrophilic surface: 129.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02622114
PHARMEK-ZINC01795873