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CHEMSTAR-ZINC02310159

 MMsINC code: MMs01080961
Type: Neutral
Formula: C18H15ClFN3O4
SMILES:   Clc1nc(Oc2ccc(cc2OCC)\C=C(\C#N)/C(OCC)=O)c(F)cn1
InChI:   InChI=1/C18H15ClFN3O4/c1-3-25-15-8-11(7-12(9-21)17(24)26-4-2)5-6-14(15)27-16-13(20)10-22-18(19)23-16/h5-8,10H,3-4H2,1-2H3/b12-7-

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Potential Energy
Epot(MMFF94)=91.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.786 g/mol  logS: -5.99203  SlogP: 3.93018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116405  Sterimol/B1: 2.5307  Sterimol/B2: 2.57275  Sterimol/B3: 6.9701
  Sterimol/B4: 8.03535  Sterimol/L: 16.4477 
 
 Surface and Volume Properties
  Accessible surface: 661.94  Positive charged surface: 383.532  Negative charged surface: 278.408  Volume: 338.25
  Hydrophobic surface: 490.317  Hydrophilic surface: 171.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.