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PUBCHEM-ZINC03748312

 MMsINC code: MMs03068793
Type: Neutral
Formula: C13H14N2O4
SMILES:   O(C)c1cc(-c2n[nH]c(c2)C(O)=O)c(cc1OC)C
InChI:   InChI=1/C13H14N2O4/c1-7-4-11(18-2)12(19-3)5-8(7)9-6-10(13(16)17)15-14-9/h4-6H,1-3H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=60.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -2.9131  SlogP: 2.10052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367488  Sterimol/B1: 2.17146  Sterimol/B2: 2.98345  Sterimol/B3: 3.04882
  Sterimol/B4: 8.65299  Sterimol/L: 15.6578 
 
 Surface and Volume Properties
  Accessible surface: 482.524  Positive charged surface: 340.674  Negative charged surface: 141.85  Volume: 240.5
  Hydrophobic surface: 309.725  Hydrophilic surface: 172.799
 
 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


MMs03068794
PUBCHEM-ZINC03748312