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SIAL-ZINC04544767

 MMsINC code: MMs03921900
Type: Neutral
Formula: C16H18O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2OC(=O)C=Cc2cc(OC)c1O
InChI:   InChI=1/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10+,12+,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.31 g/mol  logS: -1.87186  SlogP: -1.4883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102672  Sterimol/B1: 2.53516  Sterimol/B2: 3.50528  Sterimol/B3: 3.75733
  Sterimol/B4: 9.30116  Sterimol/L: 13.3463 
 
 Surface and Volume Properties
  Accessible surface: 577.494  Positive charged surface: 419.824  Negative charged surface: 157.67  Volume: 306.625
  Hydrophobic surface: 314.248  Hydrophilic surface: 263.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.