MDPI-ZINC04268180

MMsINC code: MMs02186418

• Type: Neutral
• Formula: C₂₈H₃₈O₁₀
• SMILES: O(C(=O)C)C1C23C(C4(C(CC2OC(=O)C)C(CCC4OC(=O)C)(C)C)C)C(OC(=O)C)CC1(O)C(=C)C3=O
• InChI: InChI=1/C28H38O10/c1-13-23(33)28-21(37-16(4)31)11-19-25(6,7)10-9-20(36-15(3)30)26(19,8)22(28)18(35-14(2)29)12-27(13,34)24(28)38-17(5)32/h18-22,24,34H,1,9-12H2,2-8H3/t18-,19+,20-,21-,22-,24+,26+,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=183.101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.602 g/mol
• logS: -4.89719
• SlogP: 2.4357
• Reactive groups: 1

Topological Properties

• Globularity: 0.481737
• Sterimol/B1: 1.98139
• Sterimol/B2: 3.73363
• Sterimol/B3: 8.68121
• Sterimol/B4: 9.02344
• Sterimol/L: 13.2967

Surface and Volume Properties

• Accessible surface: 691.605
• Positive charged surface: 417.725
• Negative charged surface: 273.88
• Volume: 490.5
• Hydrophobic surface: 490.254
• Hydrophilic surface: 201.351

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0