PUBCHEM-ZINC04096354

MMsINC code: MMs03089869

• Type: Neutral
• Formula: C₁₂H₂₂O₁₁
• SMILES: O1C(OC(C(O)C(O)C(O)CO)C=O)(CO)C(O)C(O)C1CO
• InChI: InChI=1/C12H22O11/c13-1-5(17)8(18)9(19)6(2-14)22-12(4-16)11(21)10(20)7(3-15)23-12/h2,5-11,13,15-21H,1,3-4H2/t5-,6-,7-,8-,9-,10-,11+,12-/m1/s1

Potential Energy
Epot(MMFF94)=162.014 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.297 g/mol
• logS: 1.50715
• SlogP: -5.553
• Reactive groups: 1

Topological Properties

• Globularity: 0.249079
• Sterimol/B1: 2.48764
• Sterimol/B2: 3.20532
• Sterimol/B3: 5.85612
• Sterimol/B4: 8.13905
• Sterimol/L: 12.4045

Surface and Volume Properties

• Accessible surface: 521.974
• Positive charged surface: 390.739
• Negative charged surface: 131.234
• Volume: 284.5
• Hydrophobic surface: 176.457
• Hydrophilic surface: 345.517

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0