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CHEMBRIDGE-ZINC04819407

 MMsINC code: MMs00791439
Type: Ionized
Formula: C22H28ClN2O4+
SMILES:   Clc1cc(N2CC[NH+](CC2)CC(O)COCC2Oc3c(OC2)cccc3)ccc1
InChI:   InChI=1/C22H27ClN2O4/c23-17-4-3-5-18(12-17)25-10-8-24(9-11-25)13-19(26)14-27-15-20-16-28-21-6-1-2-7-22(21)29-20/h1-7,12,19-20,26H,8-11,13-16H2/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.929 g/mol  logS: -4.05296  SlogP: 1.2624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287087  Sterimol/B1: 3.21634  Sterimol/B2: 3.27572  Sterimol/B3: 4.2015
  Sterimol/B4: 6.56162  Sterimol/L: 22.75 
 
 Surface and Volume Properties
  Accessible surface: 731.655  Positive charged surface: 499.572  Negative charged surface: 232.083  Volume: 401.5
  Hydrophobic surface: 651.386  Hydrophilic surface: 80.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00791438
CHEMBRIDGE-ZINC04819407