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PUBCHEM-ZINC03748359

 MMsINC code: MMs03068847
Type: Neutral
Formula: C13H14N2O4
SMILES:   O(CC)c1ccc(cc1OC)-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C13H14N2O4/c1-3-19-11-5-4-8(6-12(11)18-2)9-7-10(13(16)17)15-14-9/h4-7H,3H2,1-2H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=49.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -2.76639  SlogP: 2.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102827  Sterimol/B1: 2.39524  Sterimol/B2: 2.42029  Sterimol/B3: 2.91433
  Sterimol/B4: 7.13359  Sterimol/L: 16.4059 
 
 Surface and Volume Properties
  Accessible surface: 498.127  Positive charged surface: 331.313  Negative charged surface: 166.814  Volume: 241.375
  Hydrophobic surface: 292.888  Hydrophilic surface: 205.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03068848
PUBCHEM-ZINC03748359