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PUBCHEM-ZINC03748361

MMsINC code: MMs03068852

Type: Ionized
Formula: C13H13N2O5-
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1n[nH]c(c1)C(=O)[O-]
InChI:   InChI=1/C13H14N2O5/c1-18-10-4-7(5-11(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)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.1304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.256 g/mol  logS: -2.75001  SlogP: 0.466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034459  Sterimol/B1: 2.17308  Sterimol/B2: 2.49825  Sterimol/B3: 3.20274
  Sterimol/B4: 9.51191  Sterimol/L: 14.9879 
 
 Surface and Volume Properties
  Accessible surface: 503.522  Positive charged surface: 352.582  Negative charged surface: 150.94  Volume: 247.375
  Hydrophobic surface: 326.549  Hydrophilic surface: 176.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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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MMs03068851
PUBCHEM-ZINC03748361