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PUBCHEM-ZINC03998816

 MMsINC code: MMs03086658
Type: Ionized
Formula: C13H16NO7-
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C13H17NO7/c15-5-8-9(16)10(17)11(18)12(21-8)14-7-4-2-1-3-6(7)13(19)20/h1-4,8-12,14-18H,5H2,(H,19,20)/p-1/t8-,9+,10+,11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.271 g/mol  logS: -0.77324  SlogP: -2.7381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815076  Sterimol/B1: 3.01198  Sterimol/B2: 3.62305  Sterimol/B3: 4.1004
  Sterimol/B4: 5.72816  Sterimol/L: 12.7895 
 
 Surface and Volume Properties
  Accessible surface: 478.66  Positive charged surface: 281.162  Negative charged surface: 197.499  Volume: 255.75
  Hydrophobic surface: 259.05  Hydrophilic surface: 219.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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:


MMs03086657
PUBCHEM-ZINC03998816