MDPI-ZINC04268178

MMsINC code: MMs02186417

• 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)=190.896 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: 0.364896
• Sterimol/B1: 3.86276
• Sterimol/B2: 4.14155
• Sterimol/B3: 6.86377
• Sterimol/B4: 8.19136
• Sterimol/L: 13.8088

Surface and Volume Properties

• Accessible surface: 689.905
• Positive charged surface: 424.88
• Negative charged surface: 265.026
• Volume: 488.25
• Hydrophobic surface: 495.536
• Hydrophilic surface: 194.369

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