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PUBCHEM-ZINC03748363

 MMsINC code: MMs03068853
Type: Neutral
Formula: C13H14N2O5
SMILES:   O(C)c1c(ccc(OC)c1OC)-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C13H14N2O5/c1-18-10-5-4-7(11(19-2)12(10)20-3)8-6-9(13(16)17)15-14-8/h4-6H,1-3H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=78.3152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.264 g/mol  logS: -2.48956  SlogP: 1.8007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504748  Sterimol/B1: 2.03425  Sterimol/B2: 2.97322  Sterimol/B3: 3.54403
  Sterimol/B4: 7.41198  Sterimol/L: 15.3709 
 
 Surface and Volume Properties
  Accessible surface: 501.879  Positive charged surface: 372.892  Negative charged surface: 128.987  Volume: 249
  Hydrophobic surface: 328.776  Hydrophilic surface: 173.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03068854
PUBCHEM-ZINC03748363