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IBS-ZINC05452024

 MMsINC code: MMs01948772
Type: Neutral
Formula: C19H19NO4
SMILES:   o1nc(C)c(c1-c1ccc(OCC)cc1O)-c1ccc(OC)cc1
InChI:   InChI=1/C19H19NO4/c1-4-23-15-9-10-16(17(21)11-15)19-18(12(2)20-24-19)13-5-7-14(22-3)8-6-13/h5-11,21H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=118.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -5.2322  SlogP: 4.42992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612015  Sterimol/B1: 3.49605  Sterimol/B2: 3.62322  Sterimol/B3: 6.24881
  Sterimol/B4: 7.02763  Sterimol/L: 14.7027 
 
 Surface and Volume Properties
  Accessible surface: 582.719  Positive charged surface: 394.21  Negative charged surface: 188.508  Volume: 313.25
  Hydrophobic surface: 473.428  Hydrophilic surface: 109.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.