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IBS-ZINC04828348

 MMsINC code: MMs01899272
Type: Ionized
Formula: C16H18NO4-
SMILES:   O1C(C)(C)C(OC1=C\C=N/c1ccc(cc1)C(=O)[O-])(C)C
InChI:   InChI=1/C16H19NO4/c1-15(2)16(3,4)21-13(20-15)9-10-17-12-7-5-11(6-8-12)14(18)19/h5-10H,1-4H3,(H,18,19)/p-1/b17-10-

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Potential Energy
Epot(MMFF94)=54.1433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.323 g/mol  logS: -3.8983  SlogP: 2.1978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102846  Sterimol/B1: 2.51181  Sterimol/B2: 2.89833  Sterimol/B3: 4.91336
  Sterimol/B4: 5.98438  Sterimol/L: 15.6794 
 
 Surface and Volume Properties
  Accessible surface: 540.084  Positive charged surface: 316.02  Negative charged surface: 224.064  Volume: 282.5
  Hydrophobic surface: 346.016  Hydrophilic surface: 194.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01899269
IBS-ZINC04828348