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PUBCHEM-ZINC00617012

 MMsINC code: MMs02713945
Type: Neutral
Formula: C13H14N2O2
SMILES:   OC(=O)c1[nH]nc(c1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C13H14N2O2/c1-8(2)9-3-5-10(6-4-9)11-7-12(13(16)17)15-14-11/h3-8H,1-2H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=31.6921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -3.84278  SlogP: 2.8983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419575  Sterimol/B1: 2.37398  Sterimol/B2: 3.35647  Sterimol/B3: 4.49487
  Sterimol/B4: 4.87525  Sterimol/L: 15.5144 
 
 Surface and Volume Properties
  Accessible surface: 459.271  Positive charged surface: 271.327  Negative charged surface: 187.944  Volume: 225.75
  Hydrophobic surface: 252.197  Hydrophilic surface: 207.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02713946
PUBCHEM-ZINC00617012