PUBCHEM-ZINC05767581

MMsINC code: MMs03380289

• Type: Neutral
• Formula: C₁₉H₂₆O₈
• SMILES: O1CC12C1OC3C=C(C)C(O)C(O)C3(COC(=O)C)C2(CC1OC(=O)C)C
• InChI: InChI=1/C19H26O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13-,14+,15+,16-,17-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=133.042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.409 g/mol
• logS: -1.85069
• SlogP: 0.0957
• Reactive groups: 1

Topological Properties

• Globularity: 0.432803
• Sterimol/B1: 2.0955
• Sterimol/B2: 3.96121
• Sterimol/B3: 6.53618
• Sterimol/B4: 9.02262
• Sterimol/L: 13.6856

Surface and Volume Properties

• Accessible surface: 577.931
• Positive charged surface: 366.588
• Negative charged surface: 211.343
• Volume: 343.25
• Hydrophobic surface: 401.45
• Hydrophilic surface: 176.481

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1