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PUBCHEM-ZINC05606829

 MMsINC code: MMs03323170
Type: Neutral
Formula: C13H22O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C2OCC1OC(OC)C2O
InChI:   InChI=1/C13H22O10/c1-19-12-9(18)11-10(5(22-12)3-20-11)23-13-8(17)7(16)6(15)4(2-14)21-13/h4-18H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11+,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.309 g/mol  logS: 0.50098  SlogP: -3.6975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214186  Sterimol/B1: 2.35174  Sterimol/B2: 4.77175  Sterimol/B3: 5.51253
  Sterimol/B4: 6.93701  Sterimol/L: 12.6303 
 
 Surface and Volume Properties
  Accessible surface: 537.074  Positive charged surface: 439.876  Negative charged surface: 97.1979  Volume: 281.625
  Hydrophobic surface: 297.401  Hydrophilic surface: 239.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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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Ions/Tautomers related molecules: no related molecules available.