NCID-ZINC05395839

MMsINC code: MMs02459175

• Type: Neutral
• Formula: C₁₆H₂₂O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(=CC2)CO)C(O)=O
• InChI: InChI=1/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10+,11+,12+,13+,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=110.087 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.342 g/mol
• logS: 0.4063
• SlogP: -2.3175
• Reactive groups: 0

Topological Properties

• Globularity: 0.190332
• Sterimol/B1: 3.35001
• Sterimol/B2: 5.05465
• Sterimol/B3: 5.30355
• Sterimol/B4: 5.736
• Sterimol/L: 14.5633

Surface and Volume Properties

• Accessible surface: 577.467
• Positive charged surface: 421.361
• Negative charged surface: 156.106
• Volume: 314.75
• Hydrophobic surface: 254.616
• Hydrophilic surface: 322.851

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0