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ASINEX-ZINC00143644

 MMsINC code: MMs00082078
Type: Neutral
Formula: C18H17FN2O3
SMILES:   Fc1ccc(Oc2c(n[nH]c2C)-c2ccc(OCC)cc2O)cc1
InChI:   InChI=1/C18H17FN2O3/c1-3-23-14-8-9-15(16(22)10-14)17-18(11(2)20-21-17)24-13-6-4-12(19)5-7-13/h4-10,22H,3H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=95.2148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.343 g/mol  logS: -4.62282  SlogP: 4.42082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095048  Sterimol/B1: 3.25717  Sterimol/B2: 4.51204  Sterimol/B3: 5.52823
  Sterimol/B4: 6.0759  Sterimol/L: 15.0796 
 
 Surface and Volume Properties
  Accessible surface: 568.909  Positive charged surface: 352.734  Negative charged surface: 216.175  Volume: 301.125
  Hydrophobic surface: 440.357  Hydrophilic surface: 128.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.