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NCID-ZINC01570227

 MMsINC code: MMs02230628
Type: Ionized
Formula: C12H14NO7-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1ccccc1N
InChI:   InChI=1/C12H15NO7/c13-5-3-1-2-4-6(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)=90.7719 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: 0.156823  Sterimol/B1: 3.60026  Sterimol/B2: 3.74726  Sterimol/B3: 4.29681
  Sterimol/B4: 4.79727  Sterimol/L: 12.5116 
 
 Surface and Volume Properties
  Accessible surface: 454.686  Positive charged surface: 260.841  Negative charged surface: 193.845  Volume: 235.75
  Hydrophobic surface: 221.49  Hydrophilic surface: 233.196
 
 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:


MMs02230627
NCID-ZINC01570227