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IBS-ZINC05052011

 MMsINC code: MMs01918835
Type: Ionized
Formula: C22H24ClN2O4+
SMILES:   Clc1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H23ClN2O4/c1-24(2)11-12-25-19(14-7-9-16(23)10-8-14)18(21(27)22(25)28)20(26)15-5-4-6-17(13-15)29-3/h4-10,13,19,27H,11-12H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6321 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: 0.278473  Sterimol/B1: 2.57132  Sterimol/B2: 4.68073  Sterimol/B3: 7.75559
  Sterimol/B4: 8.469  Sterimol/L: 16.008 
 
 Surface and Volume Properties
  Accessible surface: 685.526  Positive charged surface: 446.329  Negative charged surface: 239.197  Volume: 395.125
  Hydrophobic surface: 509.724  Hydrophilic surface: 175.802
 
 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:


MMs01918830
IBS-ZINC05052011