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AURORAFEINCHEMIE-ZINC06664842

 MMsINC code: MMs00477615
Type: Neutral
Formula: C13H15NO3
SMILES:   O=C1NC2=C(C=C1C(=O)C)C(=O)CC(C2)(C)C
InChI:   InChI=1/C13H15NO3/c1-7(15)8-4-9-10(14-12(8)17)5-13(2,3)6-11(9)16/h4H,5-6H2,1-3H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=53.5798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -2.82327  SlogP: 1.2748  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0780994  Sterimol/B1: 3.3618  Sterimol/B2: 3.49643  Sterimol/B3: 3.49723
  Sterimol/B4: 4.90702  Sterimol/L: 13.5969 
 
 Surface and Volume Properties
  Accessible surface: 426.104  Positive charged surface: 257.133  Negative charged surface: 168.971  Volume: 220.375
  Hydrophobic surface: 255.123  Hydrophilic surface: 170.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.