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PUBCHEM-ZINC04096406

 MMsINC code: MMs03089915
Type: Neutral
Formula: C12H20O10
SMILES:   O1C(CO)C(O)C(O)C12OC1C(O)C(OC1(OC2)CO)CO
InChI:   InChI=1/C12H20O10/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/h5-10,13-18H,1-4H2/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)=162.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.282 g/mol  logS: 0.4957  SlogP: -4.3484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147715  Sterimol/B1: 2.16327  Sterimol/B2: 4.76846  Sterimol/B3: 5.07083
  Sterimol/B4: 5.65285  Sterimol/L: 12.9697 
 
 Surface and Volume Properties
  Accessible surface: 518.718  Positive charged surface: 399.943  Negative charged surface: 118.775  Volume: 265.875
  Hydrophobic surface: 213.524  Hydrophilic surface: 305.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03089916
PUBCHEM-ZINC04096406