NCID-ZINC05439046

MMsINC code: MMs02462679

• Type: Neutral
• Formula: C₁₉H₂₄O₉
• SMILES: O1CC12C1OC3C=C(C)C(=O)C(O)C3(COC(=O)C)C2(C)C(OC(=O)C)C1O
• InChI: InChI=1/C19H24O9/c1-8-5-11-18(6-25-9(2)20,14(24)12(8)22)17(4)15(27-10(3)21)13(23)16(28-11)19(17)7-26-19/h5,11,13-16,23-24H,6-7H2,1-4H3/t11-,13-,14+,15+,16-,17-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=205.613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.392 g/mol
• logS: -1.98027
• SlogP: -0.7253
• Reactive groups: 1

Topological Properties

• Globularity: 0.710042
• Sterimol/B1: 2.54147
• Sterimol/B2: 3.43129
• Sterimol/B3: 6.62837
• Sterimol/B4: 8.98097
• Sterimol/L: 11.2883

Surface and Volume Properties

• Accessible surface: 566.02
• Positive charged surface: 352.303
• Negative charged surface: 213.716
• Volume: 344.625
• Hydrophobic surface: 377.711
• Hydrophilic surface: 188.309

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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