PUBCHEM-ZINC05765514

MMsINC code: MMs03379060

• Type: Neutral
• Formula: C₂₀H₃₂O₆
• SMILES: OC1CC(O)C(C2C3(CC(O)C(=O)C1(C)C)CC(O)(C(CC2)C3O)C)=C
• InChI: InChI=1/C20H32O6/c1-10-11-5-6-12-16(24)20(11,9-19(12,4)26)8-14(22)17(25)18(2,3)15(23)7-13(10)21/h11-16,21-24,26H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15-,16+,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=171.792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.47 g/mol
• logS: -1.5802
• SlogP: 0.5426
• Reactive groups: 0

Topological Properties

• Globularity: 0.17844
• Sterimol/B1: 3.02686
• Sterimol/B2: 3.09888
• Sterimol/B3: 4.57659
• Sterimol/B4: 6.693
• Sterimol/L: 14.2863

Surface and Volume Properties

• Accessible surface: 531.507
• Positive charged surface: 379.622
• Negative charged surface: 151.886
• Volume: 351.875
• Hydrophobic surface: 284.485
• Hydrophilic surface: 247.022

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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