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AURORAFEINCHEMIE-ZINC00068493

 MMsINC code: MMs00445702
Type: Neutral
Formula: C17H13NO4
SMILES:   O1C2=C(C(O)=CC1=O)C(=O)N1C(=C2)C(c2c1cccc2)(C)C
InChI:   InChI=1/C17H13NO4/c1-17(2)9-5-3-4-6-10(9)18-13(17)8-12-15(16(18)21)11(19)7-14(20)22-12/h3-8,19H,1-2H3

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Potential Energy
Epot(MMFF94)=94.9114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.294 g/mol  logS: -4.42668  SlogP: 2.4611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056901  Sterimol/B1: 2.3686  Sterimol/B2: 2.41002  Sterimol/B3: 4.88334
  Sterimol/B4: 7.26222  Sterimol/L: 13.9972 
 
 Surface and Volume Properties
  Accessible surface: 481.721  Positive charged surface: 275.001  Negative charged surface: 206.72  Volume: 264.75
  Hydrophobic surface: 310.435  Hydrophilic surface: 171.286
 
 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.