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CHEMBLOCK-ZINC01426253

 MMsINC code: MMs00521108
Type: Neutral
Formula: C18H20ClN3O4
SMILES:   Clc1cc(NC(=O)Nc2cc(OCC)ccc2NC(=O)C(O)C)ccc1
InChI:   InChI=1/C18H20ClN3O4/c1-3-26-14-7-8-15(21-17(24)11(2)23)16(10-14)22-18(25)20-13-6-4-5-12(19)9-13/h4-11,23H,3H2,1-2H3,(H,21,24)(H2,20,22,25)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=101.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.828 g/mol  logS: -4.69069  SlogP: 3.702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411212  Sterimol/B1: 2.10457  Sterimol/B2: 2.52872  Sterimol/B3: 4.45267
  Sterimol/B4: 13.0683  Sterimol/L: 15.5262 
 
 Surface and Volume Properties
  Accessible surface: 651.9  Positive charged surface: 379.893  Negative charged surface: 272.007  Volume: 340.875
  Hydrophobic surface: 473.419  Hydrophilic surface: 178.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.