SIAL-ZINC04543804

MMsINC code: MMs03921625

• Type: Neutral
• Formula: C₂₄H₃₆O₉
• SMILES: O1C2(C)C(O)(C3(C(C(O)C2OC(=O)CCC(O)=O)C(CCC3O)(C)C)C)C(=O)CC1(C=C)C
• InChI: InChI=1/C24H36O9/c1-7-21(4)12-14(26)24(31)22(5)13(25)10-11-20(2,3)18(22)17(30)19(23(24,6)33-21)32-16(29)9-8-15(27)28/h7,13,17-19,25,30-31H,1,8-12H2,2-6H3,(H,27,28)/t13-,17-,18-,19-,21-,22-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=206.32 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.543 g/mol
• logS: -3.09403
• SlogP: 1.3648
• Reactive groups: 1

Topological Properties

• Globularity: 0.185841
• Sterimol/B1: 2.63005
• Sterimol/B2: 2.82349
• Sterimol/B3: 5.67582
• Sterimol/B4: 9.99716
• Sterimol/L: 16.6881

Surface and Volume Properties

• Accessible surface: 663.01
• Positive charged surface: 433.568
• Negative charged surface: 229.442
• Volume: 432.125
• Hydrophobic surface: 359.172
• Hydrophilic surface: 303.838

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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