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ENAMINE-ZINC03564273

 MMsINC code: MMs01510510
Type: Neutral
Formula: C16H17NO4
SMILES:   o1nc(C)c(C(OC(C(=O)c2ccc(cc2)C)C)=O)c1C
InChI:   InChI=1/C16H17NO4/c1-9-5-7-13(8-6-9)15(18)12(4)20-16(19)14-10(2)17-21-11(14)3/h5-8,12H,1-4H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=75.2831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -3.94012  SlogP: 3.02806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646296  Sterimol/B1: 2.92306  Sterimol/B2: 4.39634  Sterimol/B3: 4.48854
  Sterimol/B4: 4.96558  Sterimol/L: 16.2331 
 
 Surface and Volume Properties
  Accessible surface: 545.727  Positive charged surface: 283.037  Negative charged surface: 262.691  Volume: 277.625
  Hydrophobic surface: 441.536  Hydrophilic surface: 104.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.