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CHEMBRIDGE-ZINC04844638

 MMsINC code: MMs00801016
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)=101.501 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: 0.0417908  Sterimol/B1: 2.52737  Sterimol/B2: 3.05947  Sterimol/B3: 3.3561
  Sterimol/B4: 7.82907  Sterimol/L: 16.6149 
 
 Surface and Volume Properties
  Accessible surface: 559.749  Positive charged surface: 383.356  Negative charged surface: 176.393  Volume: 276.375
  Hydrophobic surface: 431.259  Hydrophilic surface: 128.49
 
 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.