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IBS-ZINC02214925

 MMsINC code: MMs01805264
Type: Neutral
Formula: C18H14ClN3O4
SMILES:   Clc1cc(-c2[nH]nc(c2)C(=O)NCc2cc3OCOc3cc2)c(O)cc1
InChI:   InChI=1/C18H14ClN3O4/c19-11-2-3-15(23)12(6-11)13-7-14(22-21-13)18(24)20-8-10-1-4-16-17(5-10)26-9-25-16/h1-7,23H,8-9H2,(H,20,24)(H,21,22)

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Potential Energy
Epot(MMFF94)=76.5275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.78 g/mol  logS: -4.61049  SlogP: 3.3608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426092  Sterimol/B1: 2.44822  Sterimol/B2: 4.24198  Sterimol/B3: 4.314
  Sterimol/B4: 5.34052  Sterimol/L: 19.7238 
 
 Surface and Volume Properties
  Accessible surface: 615.972  Positive charged surface: 337.525  Negative charged surface: 278.448  Volume: 317.75
  Hydrophobic surface: 410.53  Hydrophilic surface: 205.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.