PUBCHEM-ZINC05767578

MMsINC code: MMs03380286

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=165.932 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: 0.308506
• Sterimol/B1: 3.0102
• Sterimol/B2: 4.21123
• Sterimol/B3: 5.83681
• Sterimol/B4: 7.98732
• Sterimol/L: 14.1214

Surface and Volume Properties

• Accessible surface: 582.847
• Positive charged surface: 376.147
• Negative charged surface: 206.7
• Volume: 345.5
• Hydrophobic surface: 410.5
• Hydrophilic surface: 172.347

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