PUBCHEM-ZINC05767552

MMsINC code: MMs03380269

• Type: Neutral
• Formula: C₁₈H₂₄O₈
• SMILES: O1CC12C1OC3C=C(C)C(=O)C(O)C3(CO)C2(CC1OC(=O)C(O)C)C
• InChI: InChI=1/C18H24O8/c1-8-4-11-17(6-19,13(22)12(8)21)16(3)5-10(25-15(23)9(2)20)14(26-11)18(16)7-24-18/h4,9-11,13-14,19-20,22H,5-7H2,1-3H3/t9-,10-,11-,13-,14-,16-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=169.263 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.382 g/mol
• logS: -1.88382
• SlogP: -0.906
• Reactive groups: 1

Topological Properties

• Globularity: 0.222728
• Sterimol/B1: 1.97484
• Sterimol/B2: 3.90893
• Sterimol/B3: 4.64514
• Sterimol/B4: 9.08787
• Sterimol/L: 13.3958

Surface and Volume Properties

• Accessible surface: 543.572
• Positive charged surface: 352.451
• Negative charged surface: 191.12
• Volume: 323.5
• Hydrophobic surface: 307.822
• Hydrophilic surface: 235.75

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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