PUBCHEM-ZINC04096134

MMsINC code: MMs03089746

• Type: Neutral
• Formula: C₂₆H₃₀O₈
• SMILES: O1C(C2(C3(OC3C1=O)C1(C(C34C(CC1=O)C(OC3CC(OC4)=O)(C)C)CC2)C)C)c1ccoc1
• InChI: InChI=1/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=198.967 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.518 g/mol
• logS: -4.75825
• SlogP: 3.2329
• Reactive groups: 1

Topological Properties

• Globularity: 0.209565
• Sterimol/B1: 2.04514
• Sterimol/B2: 5.5627
• Sterimol/B3: 6.03117
• Sterimol/B4: 7.02251
• Sterimol/L: 15.3998

Surface and Volume Properties

• Accessible surface: 610.986
• Positive charged surface: 328.121
• Negative charged surface: 282.865
• Volume: 412.375
• Hydrophobic surface: 382.157
• Hydrophilic surface: 228.829

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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: 0