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PUBCHEM-ZINC04098722

 MMsINC code: MMs03091200
Type: Neutral
Formula: C15H18O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(ccc1O)\C=C\C(O)=O
InChI:   InChI=1/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.3 g/mol  logS: -0.91058  SlogP: -1.3313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854221  Sterimol/B1: 3.54504  Sterimol/B2: 3.59349  Sterimol/B3: 4.22735
  Sterimol/B4: 6.56419  Sterimol/L: 15.2981 
 
 Surface and Volume Properties
  Accessible surface: 556.665  Positive charged surface: 363.374  Negative charged surface: 193.291  Volume: 292
  Hydrophobic surface: 239.924  Hydrophilic surface: 316.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03091201
PUBCHEM-ZINC04098722