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IFLAB-ZINC04148053

 MMsINC code: MMs02022365
Type: Neutral
Formula: C13H12N2O3
SMILES:   o1cnc(C)c1C(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C13H12N2O3/c1-8-12(18-7-14-8)13(17)15-11-5-3-10(4-6-11)9(2)16/h3-7H,1-2H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=65.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.25 g/mol  logS: -2.94798  SlogP: 2.43792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227764  Sterimol/B1: 2.11587  Sterimol/B2: 2.11632  Sterimol/B3: 3.1379
  Sterimol/B4: 6.32472  Sterimol/L: 14.7677 
 
 Surface and Volume Properties
  Accessible surface: 464.435  Positive charged surface: 289.618  Negative charged surface: 174.817  Volume: 226.625
  Hydrophobic surface: 320.374  Hydrophilic surface: 144.061
 
 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.