MDPI-ZINC04268193

MMsINC code: MMs02186427

• Type: Neutral
• Formula: C₂₄H₃₆O₈
• SMILES: O(C(=O)C)C1CCC(C2CC(O)C34C(C12C)C(OC(=O)C)CC(O)(C(C)C3=O)C4O)(C)C
• InChI: InChI=1/C24H36O8/c1-11-19(28)24-16(27)9-15-21(4,5)8-7-17(32-13(3)26)22(15,6)18(24)14(31-12(2)25)10-23(11,30)20(24)29/h11,14-18,20,27,29-30H,7-10H2,1-6H3/t11-,14+,15+,16+,17+,18-,20-,22-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=170.985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.544 g/mol
• logS: -3.23892
• SlogP: 1.374
• Reactive groups: 0

Topological Properties

• Globularity: 0.366073
• Sterimol/B1: 3.75687
• Sterimol/B2: 5.55429
• Sterimol/B3: 5.58062
• Sterimol/B4: 6.62088
• Sterimol/L: 13.3561

Surface and Volume Properties

• Accessible surface: 620.57
• Positive charged surface: 408.611
• Negative charged surface: 211.959
• Volume: 420.5
• Hydrophobic surface: 386.985
• Hydrophilic surface: 233.585

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 1