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IBS-ZINC04137409

 MMsINC code: MMs01881560
Type: Ionized
Formula: C22H24ClN2O4+
SMILES:   Clc1cc(ccc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H23ClN2O4/c1-24(2)10-11-25-19(14-6-4-8-16(23)12-14)18(21(27)22(25)28)20(26)15-7-5-9-17(13-15)29-3/h4-9,12-13,19,27H,10-11H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.897 g/mol  logS: -4.52077  SlogP: 2.1669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226301  Sterimol/B1: 2.42881  Sterimol/B2: 2.75728  Sterimol/B3: 7.76074
  Sterimol/B4: 10.5263  Sterimol/L: 16.6978 
 
 Surface and Volume Properties
  Accessible surface: 688.728  Positive charged surface: 443.583  Negative charged surface: 245.145  Volume: 393.875
  Hydrophobic surface: 516.654  Hydrophilic surface: 172.074
 
 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:


MMs01881554
IBS-ZINC04137409