IBS-ZINC02128073

MMsINC code: MMs01791919

• Type: Neutral
• Formula: C₂₄H₃₂O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC12C)C(=O)COC(=O)CC
• InChI: InChI=1/C24H32O6/c1-4-20(28)30-13-19(27)24(29)10-8-17-16-6-5-14-11-15(25)7-9-22(14,2)21(16)18(26)12-23(17,24)3/h11,16-17,21,29H,4-10,12-13H2,1-3H3/t16-,17-,21+,22-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=142.991 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.514 g/mol
• logS: -3.6488
• SlogP: 2.9507
• Reactive groups: 1

Topological Properties

• Globularity: 0.105514
• Sterimol/B1: 3.44265
• Sterimol/B2: 3.61825
• Sterimol/B3: 4.32957
• Sterimol/B4: 8.05302
• Sterimol/L: 17.5296

Surface and Volume Properties

• Accessible surface: 641.417
• Positive charged surface: 417.055
• Negative charged surface: 224.362
• Volume: 395.75
• Hydrophobic surface: 434.874
• Hydrophilic surface: 206.543

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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