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PUBCHEM-ZINC02997950

 MMsINC code: MMs02977538
Type: Neutral
Formula: C15H17NO5
SMILES:   O(CC)C(=O)/C(/NC(=O)C)=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C15H17NO5/c1-4-21-15(19)13(16-10(2)17)9-11-5-7-12(8-6-11)14(18)20-3/h5-9H,4H2,1-3H3,(H,16,17)/b13-9-

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Potential Energy
Epot(MMFF94)=96.1772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.303 g/mol  logS: -3.22685  SlogP: 1.5133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018607  Sterimol/B1: 2.54791  Sterimol/B2: 3.15767  Sterimol/B3: 4.38916
  Sterimol/B4: 5.42747  Sterimol/L: 17.4653 
 
 Surface and Volume Properties
  Accessible surface: 547.766  Positive charged surface: 359.932  Negative charged surface: 187.835  Volume: 276.25
  Hydrophobic surface: 414.487  Hydrophilic surface: 133.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.