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PUBCHEM-ZINC03748235

 MMsINC code: MMs03068741
Type: Neutral
Formula: C14H16N2O3
SMILES:   O(CC)c1c(cc(cc1C)-c1n[nH]c(c1)C(O)=O)C
InChI:   InChI=1/C14H16N2O3/c1-4-19-13-8(2)5-10(6-9(13)3)11-7-12(14(17)18)16-15-11/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=41.4144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -3.03695  SlogP: 2.79044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228996  Sterimol/B1: 2.41097  Sterimol/B2: 3.25557  Sterimol/B3: 4.31221
  Sterimol/B4: 5.13367  Sterimol/L: 16.6027 
 
 Surface and Volume Properties
  Accessible surface: 499.266  Positive charged surface: 305.751  Negative charged surface: 193.515  Volume: 250.75
  Hydrophobic surface: 302.224  Hydrophilic surface: 197.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03068742
PUBCHEM-ZINC03748235