ALFAAESAR-ZINC04096433

MMsINC code: MMs00024509

• Type: Neutral
• Formula: C₂₄H₄₀O₄
• SMILES: OC1CC2C(C3CCC(C(CCC(O)=O)C)C13C)CCC1CC(O)CCC12C
• InChI: InChI=1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=316.615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.58 g/mol
• logS: -5.63695
• SlogP: 4.4779
• Reactive groups: 0

Topological Properties

• Globularity: 0.316744
• Sterimol/B1: 2.06103
• Sterimol/B2: 5.72177
• Sterimol/B3: 5.94862
• Sterimol/B4: 6.84517
• Sterimol/L: 14.6025

Surface and Volume Properties

• Accessible surface: 579.665
• Positive charged surface: 419.555
• Negative charged surface: 160.11
• Volume: 391.125
• Hydrophobic surface: 364.686
• Hydrophilic surface: 214.979

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1