MDPI-ZINC04268213

MMsINC code: MMs02186435

• Type: Neutral
• Formula: C₂₈H₃₆O₁₀
• SMILES: O1CC2(C3C(C4C5(C(=O)C(C(CC4OC(=O)C)C5OC(=O)C)=C)C(OC(=O)C)C3)(CCC2)C1OC(=O)C)C
• InChI: InChI=1/C28H36O10/c1-13-18-10-19(35-14(2)29)22-27-9-7-8-26(6,12-34-25(27)38-17(5)32)20(27)11-21(36-15(3)30)28(22,23(13)33)24(18)37-16(4)31/h18-22,24-25H,1,7-12H2,2-6H3/t18-,19-,20+,21+,22-,24+,25-,26-,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=149.284 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.586 g/mol
• logS: -3.94887
• SlogP: 2.6588
• Reactive groups: 1

Topological Properties

• Globularity: 0.51506
• Sterimol/B1: 2.41614
• Sterimol/B2: 3.60643
• Sterimol/B3: 8.99794
• Sterimol/B4: 9.94742
• Sterimol/L: 14.3156

Surface and Volume Properties

• Accessible surface: 712.571
• Positive charged surface: 448.842
• Negative charged surface: 263.729
• Volume: 480.25
• Hydrophobic surface: 540.893
• Hydrophilic surface: 171.678

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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