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IBS-ZINC04102472

 MMsINC code: MMs01880832
Type: Neutral
Formula: C17H14N2O3
SMILES:   O(C)c1cc(-c2n[nH]cc2C(=O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C17H14N2O3/c1-22-12-7-8-15(20)13(9-12)16-14(10-18-19-16)17(21)11-5-3-2-4-6-11/h2-10,20H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=94.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.31 g/mol  logS: -3.97734  SlogP: 3.0219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305641  Sterimol/B1: 3.47781  Sterimol/B2: 4.83947  Sterimol/B3: 5.16845
  Sterimol/B4: 6.73351  Sterimol/L: 11.8717 
 
 Surface and Volume Properties
  Accessible surface: 517.946  Positive charged surface: 314.699  Negative charged surface: 203.247  Volume: 277.25
  Hydrophobic surface: 362.912  Hydrophilic surface: 155.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.