NCID-ZINC04913561

MMsINC code: MMs02415538

• Type: Neutral
• Formula: C₁₆H₂₂O₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(O)(C=C2)CO)C(O)=O
• InChI: InChI=1/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8+,9-,10-,11-,12-,14+,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=112.29 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.341 g/mol
• logS: 0.49395
• SlogP: -3.3467
• Reactive groups: 0

Topological Properties

• Globularity: 0.189479
• Sterimol/B1: 2.99358
• Sterimol/B2: 5.01611
• Sterimol/B3: 5.40045
• Sterimol/B4: 5.65073
• Sterimol/L: 13.6937

Surface and Volume Properties

• Accessible surface: 582.123
• Positive charged surface: 439.036
• Negative charged surface: 143.087
• Volume: 320.875
• Hydrophobic surface: 235.803
• Hydrophilic surface: 346.32

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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