PUBCHEM-ZINC05819931

MMsINC code: MMs03399011

• Type: Neutral
• Formula: C₂₃H₄₀O₄S
• SMILES: S(CCCCCC(O)=O)C1C(=O)C(CC1\C=C\C(O)C(CCCC)(C)C)(C)C
• InChI: InChI=1/C23H40O4S/c1-6-7-14-22(2,3)18(24)13-12-17-16-23(4,5)21(27)20(17)28-15-10-8-9-11-19(25)26/h12-13,17-18,20,24H,6-11,14-16H2,1-5H3,(H,25,26)/b13-12+/t17-,18-,20+/m0/s1

Potential Energy
Epot(MMFF94)=69.2801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.635 g/mol
• logS: -4.57085
• SlogP: 5.4819
• Reactive groups: 0

Topological Properties

• Globularity: 0.037459
• Sterimol/B1: 3.33987
• Sterimol/B2: 3.42701
• Sterimol/B3: 3.86086
• Sterimol/B4: 9.41371
• Sterimol/L: 23.1223

Surface and Volume Properties

• Accessible surface: 775.512
• Positive charged surface: 544.147
• Negative charged surface: 231.364
• Volume: 432.75
• Hydrophobic surface: 504.69
• Hydrophilic surface: 270.822

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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