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PUBCHEM-ZINC03748224

 MMsINC code: MMs03068731
Type: Neutral
Formula: C14H16N2O3
SMILES:   O(CC)c1cc(C)c(cc1C)-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C14H16N2O3/c1-4-19-13-6-8(2)10(5-9(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)=55.6761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -3.3504  SlogP: 2.79044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128087  Sterimol/B1: 2.50425  Sterimol/B2: 2.51896  Sterimol/B3: 4.44944
  Sterimol/B4: 5.23047  Sterimol/L: 16.7511 
 
 Surface and Volume Properties
  Accessible surface: 502.199  Positive charged surface: 324.494  Negative charged surface: 177.705  Volume: 252.875
  Hydrophobic surface: 321.155  Hydrophilic surface: 181.044
 
 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


MMs03068732
PUBCHEM-ZINC03748224