PUBCHEM-ZINC05767540

MMsINC code: MMs03380264

• Type: Neutral
• Formula: C₁₉H₂₆O₈
• SMILES: O1CC12C1OC3C=C(CC(O)C3(COC(=O)C)C2(C)C(OC(=O)C)C1O)C
• InChI: InChI=1/C19H26O8/c1-9-5-12(22)18(7-24-10(2)20)13(6-9)27-16-14(23)15(26-11(3)21)17(18,4)19(16)8-25-19/h6,12-16,22-23H,5,7-8H2,1-4H3/t12-,13-,14-,15-,16-,17-,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=157.158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.409 g/mol
• logS: -1.84429
• SlogP: 0.0957
• Reactive groups: 1

Topological Properties

• Globularity: 0.313105
• Sterimol/B1: 3.11335
• Sterimol/B2: 3.80838
• Sterimol/B3: 5.86092
• Sterimol/B4: 8.20477
• Sterimol/L: 14.0514

Surface and Volume Properties

• Accessible surface: 581.277
• Positive charged surface: 375.871
• Negative charged surface: 205.405
• Volume: 343
• Hydrophobic surface: 404.614
• Hydrophilic surface: 176.663

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