SIAL-ZINC04532021

MMsINC code: MMs03918117

• Type: Neutral
• Formula: C₂₄H₃₈O₄
• SMILES: OC1CC2C(C3CCC(C(CCC(O)=O)C)C13C)CCC1CC(=O)CCC12C
• InChI: InChI=1/C24H38O4/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/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18-,19+,20-,21-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=182.636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.564 g/mol
• logS: -5.53114
• SlogP: 4.6861
• Reactive groups: 0

Topological Properties

• Globularity: 0.0759459
• Sterimol/B1: 2.78171
• Sterimol/B2: 3.36084
• Sterimol/B3: 4.0124
• Sterimol/B4: 6.50722
• Sterimol/L: 19.0467

Surface and Volume Properties

• Accessible surface: 605.772
• Positive charged surface: 424.702
• Negative charged surface: 181.069
• Volume: 390.75
• Hydrophobic surface: 393.554
• Hydrophilic surface: 212.218

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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