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ENAMINE-ZINC06114368

 MMsINC code: MMs01658122
Type: Neutral
Formula: C20H20ClN3O4
SMILES:   Clc1ccc(nc1)NC(=O)C(OC(=O)c1ccc(cc1)CN1CCCC1=O)C
InChI:   InChI=1/C20H20ClN3O4/c1-13(19(26)23-17-9-8-16(21)11-22-17)28-20(27)15-6-4-14(5-7-15)12-24-10-2-3-18(24)25/h4-9,11,13H,2-3,10,12H2,1H3,(H,22,23,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.85 g/mol  logS: -4.15033  SlogP: 3.3078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496264  Sterimol/B1: 2.22133  Sterimol/B2: 2.4886  Sterimol/B3: 5.41835
  Sterimol/B4: 7.39005  Sterimol/L: 21.017 
 
 Surface and Volume Properties
  Accessible surface: 687.575  Positive charged surface: 406.303  Negative charged surface: 281.272  Volume: 364.75
  Hydrophobic surface: 535.897  Hydrophilic surface: 151.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.