SIAL-ZINC04543727

MMsINC code: MMs03921605

• Type: Neutral
• Formula: C₂₉H₃₆O₁₀
• SMILES: O1C2CC(O)C3(C(C(OC(=O)c4ccccc4)C4(O)CC(O)C(=C(C4(C)C)C(O)C3=O)C)C2(OC(=O)C)C1)C
• InChI: InChI=1/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m1/s1

Potential Energy
Epot(MMFF94)=294.898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.597 g/mol
• logS: -3.69727
• SlogP: 1.0818
• Reactive groups: 0

Topological Properties

• Globularity: 0.397775
• Sterimol/B1: 3.28114
• Sterimol/B2: 5.18155
• Sterimol/B3: 6.39081
• Sterimol/B4: 7.13304
• Sterimol/L: 15.248

Surface and Volume Properties

• Accessible surface: 659.28
• Positive charged surface: 400.874
• Negative charged surface: 241.97
• Volume: 481
• Hydrophobic surface: 440.589
• Hydrophilic surface: 218.691

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1
• Oprea's lead like rule: 0