PUBCHEM-ZINC04831473

MMsINC code: MMs03177204

• Type: Neutral
• Formula: C₂₆H₄₀O₅
• SMILES: O(C(=O)C)C1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(C)C(=O)CC3C2(CC1)C
• InChI: InChI=1/C26H40O5/c1-15(5-10-24(29)30)20-8-9-21-19-7-6-17-13-18(31-16(2)27)11-12-25(17,3)22(19)14-23(28)26(20,21)4/h15,17-22H,5-14H2,1-4H3,(H,29,30)/t15-,17-,18-,19+,20-,21-,22+,25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=194.365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.601 g/mol
• logS: -6.14921
• SlogP: 5.2569
• Reactive groups: 0

Topological Properties

• Globularity: 0.127376
• Sterimol/B1: 4.1947
• Sterimol/B2: 4.816
• Sterimol/B3: 5.57963
• Sterimol/B4: 6.14212
• Sterimol/L: 17.5219

Surface and Volume Properties

• Accessible surface: 667.794
• Positive charged surface: 451.545
• Negative charged surface: 216.249
• Volume: 428.875
• Hydrophobic surface: 459.354
• Hydrophilic surface: 208.44

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1
• Oprea's lead like rule: 1