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NCID-ZINC01609417

 MMsINC code: MMs02260613
Type: Neutral
Formula: C15H15NO4
SMILES:   O1C(=N\C(=C(/CC(OCC)=O)\C)\C1=O)c1ccccc1
InChI:   InChI=1/C15H15NO4/c1-3-19-12(17)9-10(2)13-15(18)20-14(16-13)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3/b13-10+

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Potential Energy
Epot(MMFF94)=58.6037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -3.92336  SlogP: 2.2172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0450382  Sterimol/B1: 2.61904  Sterimol/B2: 2.77216  Sterimol/B3: 3.85289
  Sterimol/B4: 6.00057  Sterimol/L: 17.2874 
 
 Surface and Volume Properties
  Accessible surface: 525.002  Positive charged surface: 326.335  Negative charged surface: 198.666  Volume: 260.625
  Hydrophobic surface: 401.093  Hydrophilic surface: 123.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.