MDPI-ZINC04268361

MMsINC code: MMs02186487

• Type: Neutral
• Formula: C₂₅H₃₂O₁₄
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(O)C1OC1OC=CC2C1C(=CC2OC(=O)C)COC(=O)C
• InChI: InChI=1/C25H32O14/c1-11(26)33-9-16-8-18(35-13(3)28)17-6-7-32-24(20(16)17)39-25-21(31)23(37-15(5)30)22(36-14(4)29)19(38-25)10-34-12(2)27/h6-8,17-25,31H,9-10H2,1-5H3/t17-,18+,19+,20+,21+,22+,23+,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=99.3506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.517 g/mol
• logS: -2.28071
• SlogP: 0.0525
• Reactive groups: 0

Topological Properties

• Globularity: 0.253573
• Sterimol/B1: 2.54148
• Sterimol/B2: 5.62605
• Sterimol/B3: 8.12703
• Sterimol/B4: 11.0149
• Sterimol/L: 18.8149

Surface and Volume Properties

• Accessible surface: 898.73
• Positive charged surface: 563.125
• Negative charged surface: 335.605
• Volume: 487.25
• Hydrophobic surface: 642.706
• Hydrophilic surface: 256.024

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0