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IBS-ZINC00543659

 MMsINC code: MMs01751710
Type: Neutral
Formula: C18H18N2O4
SMILES:   O(c1c[nH]nc1-c1ccc(OCC)cc1O)c1ccc(OC)cc1
InChI:   InChI=1/C18H18N2O4/c1-3-23-14-8-9-15(16(21)10-14)18-17(11-19-20-18)24-13-6-4-12(22-2)5-7-13/h4-11,21H,3H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=101.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -4.06483  SlogP: 3.9819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402747  Sterimol/B1: 2.56629  Sterimol/B2: 3.19541  Sterimol/B3: 3.86677
  Sterimol/B4: 8.44923  Sterimol/L: 18.1843 
 
 Surface and Volume Properties
  Accessible surface: 593.788  Positive charged surface: 408.56  Negative charged surface: 185.228  Volume: 307.625
  Hydrophobic surface: 433.151  Hydrophilic surface: 160.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.