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PUBCHEM-ZINC05426437

 MMsINC code: MMs03267085
Type: Ionized
Formula: C12H19O10-
SMILES:   O1C(CO)C(O)C([O-])C12OC1C(O)C(OC1(OC2)CO)CO
InChI:   InChI=1/C12H19O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-17H,1-4H2/q-1/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.274 g/mol  logS: 0.42418  SlogP: -3.9102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185544  Sterimol/B1: 2.29823  Sterimol/B2: 4.42357  Sterimol/B3: 5.04413
  Sterimol/B4: 5.18459  Sterimol/L: 12.3491 
 
 Surface and Volume Properties
  Accessible surface: 487.558  Positive charged surface: 343.281  Negative charged surface: 144.276  Volume: 258.375
  Hydrophobic surface: 231.533  Hydrophilic surface: 256.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 1  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03267084
PUBCHEM-ZINC05426437