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PHARMEK-ZINC01795873

 MMsINC code: MMs02622119
Type: Ionized
Formula: C23H24ClN2O4+
SMILES:   Clc1ccc(cc1)C1N(CC[NH+]2CCOCC2)C(=O)C(=O)C1C(=O)c1ccccc1
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/h1-9,19-20H,10-15H2/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.908 g/mol  logS: -4.66021  SlogP: 1.3021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943737  Sterimol/B1: 2.53404  Sterimol/B2: 3.52039  Sterimol/B3: 4.71336
  Sterimol/B4: 10.258  Sterimol/L: 18.0351 
 
 Surface and Volume Properties
  Accessible surface: 696.216  Positive charged surface: 405.169  Negative charged surface: 291.047  Volume: 399.875
  Hydrophobic surface: 570.3  Hydrophilic surface: 125.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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