NCID-ZINC05618836

MMsINC code: MMs02481147

• Type: Neutral
• Formula: C₂₁H₃₂O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1OCC=1C2C(C(C)C(=O)C2)C(OC=1)OC(=O)CC(C)C
• InChI: InChI=1/C21H32O10/c1-9(2)4-15(24)31-20-16-10(3)13(23)5-12(16)11(7-28-20)8-29-21-19(27)18(26)17(25)14(6-22)30-21/h7,9-10,12,14,16-22,25-27H,4-6,8H2,1-3H3/t10-,12-,14+,16-,17-,18-,19+,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=116.365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.477 g/mol
• logS: -1.35417
• SlogP: -0.5263
• Reactive groups: 1

Topological Properties

• Globularity: 0.0545482
• Sterimol/B1: 3.40057
• Sterimol/B2: 3.62666
• Sterimol/B3: 4.35718
• Sterimol/B4: 8.38844
• Sterimol/L: 19.0423

Surface and Volume Properties

• Accessible surface: 718.813
• Positive charged surface: 513.846
• Negative charged surface: 204.967
• Volume: 400.75
• Hydrophobic surface: 421.516
• Hydrophilic surface: 297.297

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• 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