MDPI-ZINC04204383

MMsINC code: MMs02184134

• Type: Neutral
• Formula: C₂₇H₃₈O₁₈
• 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(OC1COC(=O)C)OC
• InChI: InChI=1/C27H38O18/c1-11(28)36-9-18-20(38-13(3)30)22(39-14(4)31)25(42-17(7)34)27(44-18)45-21-19(10-37-12(2)29)43-26(35-8)24(41-16(6)33)23(21)40-15(5)32/h18-27H,9-10H2,1-8H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=131.519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 650.583 g/mol
• logS: -3.12895
• SlogP: -0.7475
• Reactive groups: 0

Topological Properties

• Globularity: 0.217703
• Sterimol/B1: 2.00103
• Sterimol/B2: 4.04484
• Sterimol/B3: 6.17036
• Sterimol/B4: 14.0084
• Sterimol/L: 17.5966

Surface and Volume Properties

• Accessible surface: 930.379
• Positive charged surface: 597.758
• Negative charged surface: 332.621
• Volume: 564.75
• Hydrophobic surface: 717.064
• Hydrophilic surface: 213.315

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 11
• 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