NCID-ZINC05463058

MMsINC code: MMs02464366

• Type: Neutral
• Formula: C₂₄H₃₄O₁₀
• SMILES: O1C2C1(C)C(OC(=O)C)C1OC(=O)C(C1C(OC(=O)C(CC)C)C(OC(=O)C)C(CC2O)C)=C
• InChI: InChI=1/C24H34O10/c1-8-10(2)22(28)32-18-16-12(4)23(29)33-19(16)21(31-14(6)26)24(7)20(34-24)15(27)9-11(3)17(18)30-13(5)25/h10-11,15-21,27H,4,8-9H2,1-3,5-7H3/t10-,11-,15+,16+,17-,18-,19-,20-,21-,24-/m0/s1

Potential Energy
Epot(MMFF94)=149.512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.526 g/mol
• logS: -3.7455
• SlogP: 1.4637
• Reactive groups: 1

Topological Properties

• Globularity: 0.273018
• Sterimol/B1: 4.27568
• Sterimol/B2: 4.44015
• Sterimol/B3: 5.8632
• Sterimol/B4: 7.89802
• Sterimol/L: 15.1695

Surface and Volume Properties

• Accessible surface: 696.972
• Positive charged surface: 409.327
• Negative charged surface: 287.645
• Volume: 445.5
• Hydrophobic surface: 455.678
• Hydrophilic surface: 241.294

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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