NCID-ZINC04962100

MMsINC code: MMs02418761

• Type: Neutral
• Formula: C₂₄H₃₄O₁₆
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC1C(OC(=O)C)C(OC(=O)C)C(OC1C)O
• InChI: InChI=1/C24H34O16/c1-9-17(19(35-12(4)27)21(23(31)33-9)37-14(6)29)40-24-22(38-15(7)30)20(36-13(5)28)18(34-11(3)26)16(39-24)8-32-10(2)25/h9,16-24,31H,8H2,1-7H3/t9-,16+,17+,18-,19+,20-,21+,22-,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=118.854 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.52 g/mol
• logS: -2.69545
• SlogP: -0.9448
• Reactive groups: 0

Topological Properties

• Globularity: 0.441374
• Sterimol/B1: 2.34112
• Sterimol/B2: 6.00943
• Sterimol/B3: 8.73758
• Sterimol/B4: 8.96502
• Sterimol/L: 13.7247

Surface and Volume Properties

• Accessible surface: 802.628
• Positive charged surface: 491.76
• Negative charged surface: 310.868
• Volume: 497.25
• Hydrophobic surface: 557.118
• Hydrophilic surface: 245.51

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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