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PUBCHEM-ZINC04556594

 MMsINC code: MMs03133562
Type: Ionized
Formula: C14H14NO7-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/p-1/t9-,10+,11+,12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.266 g/mol  logS: -1.54604  SlogP: -1.8958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402057  Sterimol/B1: 2.79069  Sterimol/B2: 2.85048  Sterimol/B3: 3.61988
  Sterimol/B4: 6.71861  Sterimol/L: 14.4898 
 
 Surface and Volume Properties
  Accessible surface: 495.037  Positive charged surface: 272.569  Negative charged surface: 217.855  Volume: 259.875
  Hydrophobic surface: 249.769  Hydrophilic surface: 245.268
 
 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:


MMs03133561
PUBCHEM-ZINC04556594