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PUBCHEM-ZINC03748261

 MMsINC code: MMs03068771
Type: Neutral
Formula: C14H16N2O3
SMILES:   O(C)c1ccc(cc1C(C)C)-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C14H16N2O3/c1-8(2)10-6-9(4-5-13(10)19-3)11-7-12(14(17)18)16-15-11/h4-8H,1-3H3,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=45.6323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -3.57971  SlogP: 2.9069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049038  Sterimol/B1: 2.25551  Sterimol/B2: 2.37328  Sterimol/B3: 4.87593
  Sterimol/B4: 6.99757  Sterimol/L: 15.0887 
 
 Surface and Volume Properties
  Accessible surface: 498.961  Positive charged surface: 331.492  Negative charged surface: 167.47  Volume: 250.375
  Hydrophobic surface: 289.751  Hydrophilic surface: 209.21
 
 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


MMs03068772
PUBCHEM-ZINC03748261