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PUBCHEM-ZINC06815731

 MMsINC code: MMs03866282
Type: Ionized
Formula: C12H14NO7-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1ccc(N)cc1
InChI:   InChI=1/C12H15NO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/p-1/t7-,8+,9-,10-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=82.1472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.244 g/mol  logS: -0.97702  SlogP: -2.7949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910862  Sterimol/B1: 2.37842  Sterimol/B2: 3.03034  Sterimol/B3: 4.56269
  Sterimol/B4: 6.22412  Sterimol/L: 13.5547 
 
 Surface and Volume Properties
  Accessible surface: 471.093  Positive charged surface: 278.223  Negative charged surface: 192.87  Volume: 235.375
  Hydrophobic surface: 221.889  Hydrophilic surface: 249.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03866281
PUBCHEM-ZINC06815731