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PUBCHEM-ZINC04097619

 MMsINC code: MMs03090509
Type: Neutral
Formula: C14H15NO7
SMILES:   O1C(O)(CO)C(O)C(O)C1C(Oc1c2c([nH]c1)cccc2)=O
InChI:   InChI=1/C14H15NO7/c16-6-14(20)12(18)10(17)11(22-14)13(19)21-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-12,15-18,20H,6H2/t10-,11+,12+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.274 g/mol  logS: -1.55822  SlogP: -1.1252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477005  Sterimol/B1: 2.64555  Sterimol/B2: 2.74229  Sterimol/B3: 4.00436
  Sterimol/B4: 5.79003  Sterimol/L: 15.9879 
 
 Surface and Volume Properties
  Accessible surface: 521.122  Positive charged surface: 321.211  Negative charged surface: 194.346  Volume: 261.875
  Hydrophobic surface: 272.306  Hydrophilic surface: 248.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules


MMs03090510
PUBCHEM-ZINC04097619