NCID-ZINC05352329

MMsINC code: MMs02454285

• Type: Neutral
• Formula: C₂₁H₂₆O₁₀
• SMILES: O1CC23C4C1(C(OC)=O)C(O)C(O)C2C1(C(CC3OC(=O)C4O)C(C)C(=O)C(O)=C1)C
• InChI: InChI=1/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h5,7-8,10,12-16,22,24-26H,4,6H2,1-3H3/t7-,8-,10-,12+,13+,14-,15-,16+,19+,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=206.676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.429 g/mol
• logS: -1.93439
• SlogP: -1.1442
• Reactive groups: 1

Topological Properties

• Globularity: 0.195384
• Sterimol/B1: 2.47732
• Sterimol/B2: 4.23529
• Sterimol/B3: 6.05047
• Sterimol/B4: 6.49428
• Sterimol/L: 14.7071

Surface and Volume Properties

• Accessible surface: 576.501
• Positive charged surface: 400.687
• Negative charged surface: 175.815
• Volume: 364.75
• Hydrophobic surface: 284.249
• Hydrophilic surface: 292.252

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 11

Drug- and Lead-like Properties

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