NCID-ZINC05015109

MMsINC code: MMs02428646

• Type: Neutral
• Formula: C₁₇H₂₄O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(CC2=O)C)C(OC)=O
• InChI: InChI=1/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9-,10+,11-,12+,13+,14+,16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=113.633 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.369 g/mol
• logS: -0.7479
• SlogP: -1.9426
• Reactive groups: 0

Topological Properties

• Globularity: 0.208846
• Sterimol/B1: 2.11129
• Sterimol/B2: 4.7737
• Sterimol/B3: 4.99641
• Sterimol/B4: 9.52776
• Sterimol/L: 13.3472

Surface and Volume Properties

• Accessible surface: 595.907
• Positive charged surface: 453.727
• Negative charged surface: 142.18
• Volume: 335
• Hydrophobic surface: 347.106
• Hydrophilic surface: 248.801

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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