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IBS-ZINC00539080

 MMsINC code: MMs01750298
Type: Neutral
Formula: C13H14N2O3
SMILES:   O(C)c1ccc(cc1)-c1[nH]nc(c1)C(OCC)=O
InChI:   InChI=1/C13H14N2O3/c1-3-18-13(16)12-8-11(14-15-12)9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=63.7633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -3.12834  SlogP: 2.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00727313  Sterimol/B1: 2.37647  Sterimol/B2: 2.3766  Sterimol/B3: 3.78674
  Sterimol/B4: 3.94589  Sterimol/L: 18.1963 
 
 Surface and Volume Properties
  Accessible surface: 494.165  Positive charged surface: 320.141  Negative charged surface: 174.024  Volume: 237.875
  Hydrophobic surface: 350.914  Hydrophilic surface: 143.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.