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IBS-ZINC00538728

 MMsINC code: MMs01750181
Type: Neutral
Formula: C18H18N2O4
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OC)cc1O)c1ccc(OC)cc1
InChI:   InChI=1/C18H18N2O4/c1-11-18(24-13-6-4-12(22-2)5-7-13)17(20-19-11)15-9-8-14(23-3)10-16(15)21/h4-10,21H,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=111.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -4.05101  SlogP: 3.90022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181154  Sterimol/B1: 2.54745  Sterimol/B2: 3.47288  Sterimol/B3: 4.75265
  Sterimol/B4: 9.15278  Sterimol/L: 13.22 
 
 Surface and Volume Properties
  Accessible surface: 571.927  Positive charged surface: 406.603  Negative charged surface: 165.324  Volume: 307.375
  Hydrophobic surface: 451.325  Hydrophilic surface: 120.602
 
 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.