NCID-ZINC05810414

MMsINC code: MMs02500044

• Type: Neutral
• Formula: C₂₄H₃₂O₉
• SMILES: O1C2C(C(OC(=O)C)(C)C1=O)C(OC(=O)C=C(C)C)CC(OC(=O)C)(C1C2C(=CC1O)C)C
• InChI: InChI=1/C24H32O9/c1-11(2)8-17(28)30-16-10-23(6,32-13(4)25)19-15(27)9-12(3)18(19)21-20(16)24(7,22(29)31-21)33-14(5)26/h8-9,15-16,18-21,27H,10H2,1-7H3/t15-,16-,18-,19+,20+,21-,23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=188.433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.511 g/mol
• logS: -4.2405
• SlogP: 2.0065
• Reactive groups: 0

Topological Properties

• Globularity: 0.461466
• Sterimol/B1: 2.29463
• Sterimol/B2: 2.69027
• Sterimol/B3: 8.92472
• Sterimol/B4: 10.2594
• Sterimol/L: 14.3462

Surface and Volume Properties

• Accessible surface: 698.573
• Positive charged surface: 456.331
• Negative charged surface: 242.242
• Volume: 426
• Hydrophobic surface: 531.843
• Hydrophilic surface: 166.73

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0