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ENAMINE-ZINC05118864

 MMsINC code: MMs01588841
Type: Ionized
Formula: C20H24ClN2O4+
SMILES:   Clc1cc(NC(=O)C([NH+](CC2Oc3c(OC2)cccc3)C)C)c(OC)cc1
InChI:   InChI=1/C20H23ClN2O4/c1-13(20(24)22-16-10-14(21)8-9-17(16)25-3)23(2)11-15-12-26-18-6-4-5-7-19(18)27-15/h4-10,13,15H,11-12H2,1-3H3,(H,22,24)/p+1/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.875 g/mol  logS: -4.61629  SlogP: 2.0303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682351  Sterimol/B1: 2.3301  Sterimol/B2: 3.64546  Sterimol/B3: 4.46895
  Sterimol/B4: 9.21087  Sterimol/L: 17.5477 
 
 Surface and Volume Properties
  Accessible surface: 668.834  Positive charged surface: 440.082  Negative charged surface: 228.752  Volume: 369.625
  Hydrophobic surface: 593.65  Hydrophilic surface: 75.184
 
 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:


MMs01588840
ENAMINE-ZINC05118864