MICROSOURCE-ZINC03978308

MMsINC code: MMs02188955

• Type: Neutral
• Formula: C₂₇H₃₆O₁₀
• SMILES: O1C(C(O)=O)C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1=O)C(C)(C)C(OC(=O)C)CC2OC(=O)C)C)C)C
• InChI: InChI=1/C27H36O10/c1-12(28)34-17-11-18(35-13(2)29)25(6)14-8-9-24(5)19(21(31)32)36-22(33)20-27(24,37-20)26(14,7)16(30)10-15(25)23(17,3)4/h14-15,17-20H,8-11H2,1-7H3,(H,31,32)/t14-,15-,17-,18+,19+,20-,24+,25-,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=209.195 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.575 g/mol
• logS: -4.1169
• SlogP: 2.4452
• Reactive groups: 1

Topological Properties

• Globularity: 0.469089
• Sterimol/B1: 2.39141
• Sterimol/B2: 3.08158
• Sterimol/B3: 8.44188
• Sterimol/B4: 9.47573
• Sterimol/L: 13.8612

Surface and Volume Properties

• Accessible surface: 682.554
• Positive charged surface: 395.279
• Negative charged surface: 287.275
• Volume: 461.375
• Hydrophobic surface: 390.929
• Hydrophilic surface: 291.625

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0