NCID-ZINC05707339

MMsINC code: MMs02488191

• Type: Neutral
• Formula: C₂₀H₂₄O₉
• SMILES: O1CC23C4C5(C(CC2OC(=O)C(O)C3(O)C(=C)C(O)C14O)C(=CC(=O)C5O)C)C
• InChI: InChI=1/C20H24O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9,11-14,16,22-24,26-27H,2,5-6H2,1,3H3/t9-,11-,12-,13-,14-,16-,17-,18+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=226.109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.403 g/mol
• logS: -1.86577
• SlogP: -1.828
• Reactive groups: 1

Topological Properties

• Globularity: 0.223743
• Sterimol/B1: 3.75619
• Sterimol/B2: 3.80304
• Sterimol/B3: 4.26036
• Sterimol/B4: 6.59473
• Sterimol/L: 12.7902

Surface and Volume Properties

• Accessible surface: 519.94
• Positive charged surface: 325.23
• Negative charged surface: 194.71
• Volume: 340
• Hydrophobic surface: 225.534
• Hydrophilic surface: 294.406

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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