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IBS-ZINC00518479

 MMsINC code: MMs01744046
Type: Neutral
Formula: C18H18N2O4
SMILES:   O(c1c(n[nH]c1C)-c1ccc(O)cc1O)c1ccc(OCC)cc1
InChI:   InChI=1/C18H18N2O4/c1-3-23-13-5-7-14(8-6-13)24-18-11(2)19-20-17(18)15-9-4-12(21)10-16(15)22/h4-10,21-22H,3H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=98.5826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -3.96589  SlogP: 3.98732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157132  Sterimol/B1: 2.64478  Sterimol/B2: 5.08965  Sterimol/B3: 5.80841
  Sterimol/B4: 7.62127  Sterimol/L: 14.6357 
 
 Surface and Volume Properties
  Accessible surface: 577.975  Positive charged surface: 380.153  Negative charged surface: 197.822  Volume: 308.875
  Hydrophobic surface: 399.327  Hydrophilic surface: 178.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.