PUBCHEM-ZINC05735896

MMsINC code: MMs03365795

• Type: Neutral
• Formula: C₂₀H₃₀O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC12C(C(O)(C)C3(CC3)C(=C1)C)C(=O)C(C2)C
• InChI: InChI=1/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20+/m1/s1

Potential Energy
Epot(MMFF94)=143.242 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.452 g/mol
• logS: -0.91051
• SlogP: -0.7421
• Reactive groups: 0

Topological Properties

• Globularity: 0.277311
• Sterimol/B1: 2.19672
• Sterimol/B2: 2.31765
• Sterimol/B3: 6.20511
• Sterimol/B4: 8.98773
• Sterimol/L: 13.5385

Surface and Volume Properties

• Accessible surface: 589.645
• Positive charged surface: 409.304
• Negative charged surface: 180.341
• Volume: 365.5
• Hydrophobic surface: 317.148
• Hydrophilic surface: 272.497

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1