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PUBCHEM-ZINC04096384

 MMsINC code: MMs03089900
Type: Neutral
Formula: C12H20O10
SMILES:   O1C(CO)C(O)C(O)C12OCC1(OC(CO)C(O)C1O)OC2
InChI:   InChI=1/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/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)=175.553 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: 0.0774746  Sterimol/B1: 2.32743  Sterimol/B2: 3.60094  Sterimol/B3: 4.6884
  Sterimol/B4: 5.69052  Sterimol/L: 14.1877 
 
 Surface and Volume Properties
  Accessible surface: 516.816  Positive charged surface: 390.961  Negative charged surface: 125.855  Volume: 262.875
  Hydrophobic surface: 214.579  Hydrophilic surface: 302.237
 
 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


MMs03089901
PUBCHEM-ZINC04096384