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PUBCHEM-ZINC06761490

 MMsINC code: MMs03854823
Type: Neutral
Formula: C13H22O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC(OC(=O)C)COC(=O)C
InChI:   InChI=1/C13H22O10/c1-6(15)20-4-8(22-7(2)16)5-21-13-12(19)11(18)10(17)9(3-14)23-13/h8-14,17-19H,3-5H2,1-2H3/t8-,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)=90.5638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.309 g/mol  logS: 0.07371  SlogP: -2.7023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509399  Sterimol/B1: 2.82155  Sterimol/B2: 3.60041  Sterimol/B3: 4.16619
  Sterimol/B4: 7.01601  Sterimol/L: 15.6894 
 
 Surface and Volume Properties
  Accessible surface: 601.361  Positive charged surface: 442.714  Negative charged surface: 158.648  Volume: 292.625
  Hydrophobic surface: 362.03  Hydrophilic surface: 239.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.