IBS-ZINC01687300

MMsINC code: MMs01771801

• Type: Neutral
• Formula: C₂₆H₃₀O₈
• SMILES: O1c2c(Oc3c(c(cc(O)c3)CC(=O)CCCCC)C1=O)c(CCCCC)c(C(O)=O)c(O)c2
• InChI: InChI=1/C26H30O8/c1-3-5-7-9-16(27)11-15-12-17(28)13-20-22(15)26(32)34-21-14-19(29)23(25(30)31)18(24(21)33-20)10-8-6-4-2/h12-14,28-29H,3-11H2,1-2H3,(H,30,31)

Potential Energy
Epot(MMFF94)=122.436 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.518 g/mol
• logS: -7.22417
• SlogP: 5.54544
• Reactive groups: 1

Topological Properties

• Globularity: 0.0444373
• Sterimol/B1: 3.38036
• Sterimol/B2: 4.88414
• Sterimol/B3: 5.28542
• Sterimol/B4: 8.01812
• Sterimol/L: 21.8158

Surface and Volume Properties

• Accessible surface: 783.922
• Positive charged surface: 523.884
• Negative charged surface: 260.038
• Volume: 441
• Hydrophobic surface: 505.677
• Hydrophilic surface: 278.245

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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