MDPI-ZINC04268217

MMsINC code: MMs02186437

• Type: Neutral
• Formula: C₂₇H₃₆O₉
• SMILES: O1CC2(C3C(C4C5(C(=O)C(C(CC4OC(=O)C)C5OC(=O)C)=C)C(OC(=O)C)C3)(CCC2)C1OC)C
• InChI: InChI=1/C27H36O9/c1-13-17-10-18(34-14(2)28)21-26-9-7-8-25(5,12-33-24(26)32-6)19(26)11-20(35-15(3)29)27(21,22(13)31)23(17)36-16(4)30/h17-21,23-24H,1,7-12H2,2-6H3/t17-,18-,19+,20+,21-,23+,24+,25-,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=148.445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.576 g/mol
• logS: -3.67598
• SlogP: 2.7421
• Reactive groups: 1

Topological Properties

• Globularity: 0.455894
• Sterimol/B1: 2.30312
• Sterimol/B2: 2.72754
• Sterimol/B3: 7.44561
• Sterimol/B4: 11.5234
• Sterimol/L: 13.1236

Surface and Volume Properties

• Accessible surface: 690.845
• Positive charged surface: 462.336
• Negative charged surface: 228.508
• Volume: 462.75
• Hydrophobic surface: 542.978
• Hydrophilic surface: 147.867

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