MDPI-ZINC03850237

MMsINC code: MMs02182695

• Type: Neutral
• Formula: C₂₆H₃₈O₆
• SMILES: O1CCOC12CC1CC(=O)C3C4CCC(C(CCC(O)=O)C)C4(C)C(=O)CC3C1(CC2)C
• InChI: InChI=1/C26H38O6/c1-15(4-7-22(29)30)17-5-6-18-23-19(13-21(28)25(17,18)3)24(2)8-9-26(31-10-11-32-26)14-16(24)12-20(23)27/h15-19,23H,4-14H2,1-3H3,(H,29,30)/t15-,16+,17+,18-,19-,23+,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=161.741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.584 g/mol
• logS: -4.77329
• SlogP: 4.2473
• Reactive groups: 0

Topological Properties

• Globularity: 0.100606
• Sterimol/B1: 3.75712
• Sterimol/B2: 4.09534
• Sterimol/B3: 4.31416
• Sterimol/B4: 7.2513
• Sterimol/L: 17.8898

Surface and Volume Properties

• Accessible surface: 648.815
• Positive charged surface: 472.544
• Negative charged surface: 176.271
• Volume: 425.625
• Hydrophobic surface: 458.609
• Hydrophilic surface: 190.206

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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