MDPI-ZINC04204362

MMsINC code: MMs02184116

• Type: Neutral
• Formula: C₂₈H₃₂O₁₆
• SMILES: O1C(CO)C(O)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1=C(Oc2c(C1=O)c(O)cc(OC)c2)c1cc(O)c(O)cc1
• InChI: InChI=1/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-14(32)6-11(39-2)7-15(17)41-24(25)10-3-4-12(30)13(31)5-10/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=227.595 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 624.548 g/mol
• logS: -3.19846
• SlogP: -1.5758
• Reactive groups: 1

Topological Properties

• Globularity: 0.288716
• Sterimol/B1: 2.35665
• Sterimol/B2: 5.02278
• Sterimol/B3: 8.19169
• Sterimol/B4: 9.42314
• Sterimol/L: 18.0313

Surface and Volume Properties

• Accessible surface: 817.511
• Positive charged surface: 583.159
• Negative charged surface: 234.352
• Volume: 518.625
• Hydrophobic surface: 397.269
• Hydrophilic surface: 420.242

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0