PUBCHEM-ZINC04096353

MMsINC code: MMs03089867

• 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)=157.126 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: 0.133115
• Sterimol/B1: 3.55429
• Sterimol/B2: 4.04155
• Sterimol/B3: 4.62731
• Sterimol/B4: 5.1796
• Sterimol/L: 14.7266

Surface and Volume Properties

• Accessible surface: 526.832
• Positive charged surface: 405.085
• Negative charged surface: 121.747
• Volume: 285.125
• Hydrophobic surface: 189.221
• Hydrophilic surface: 337.611

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