MAYBRIDGE-ZINC04343991

MMsINC code: MMs02169598

• Type: Neutral
• Formula: C₂₄H₃₂O₆
• SMILES: O1C2(CCC1=O)CCC1C3C(C4(C(CC3C(OC)=O)=CC(=O)CC4)C)C(O)CC12C
• InChI: InChI=1/C24H32O6/c1-22-7-4-14(25)10-13(22)11-15(21(28)29-3)19-16-5-8-24(9-6-18(27)30-24)23(16,2)12-17(26)20(19)22/h10,15-17,19-20,26H,4-9,11-12H2,1-3H3/t15-,16-,17-,19-,20+,22-,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=160.979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.514 g/mol
• logS: -2.98518
• SlogP: 2.964
• Reactive groups: 1

Topological Properties

• Globularity: 0.147232
• Sterimol/B1: 1.969
• Sterimol/B2: 3.71884
• Sterimol/B3: 6.40497
• Sterimol/B4: 8.6539
• Sterimol/L: 15.4481

Surface and Volume Properties

• Accessible surface: 605.164
• Positive charged surface: 422.234
• Negative charged surface: 182.93
• Volume: 389
• Hydrophobic surface: 424.633
• Hydrophilic surface: 180.531

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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: 1