PUBCHEM-ZINC06615872

MMsINC code: MMs03821113

• Type: Neutral
• Formula: C₂₆H₃₆O₄
• SMILES: OC1C2C(C3CC4C2(C=C3C(C)C)CCC2C(CCCC24C)(C(O)=O)C)C(=O)C=C1
• InChI: InChI=1/C26H36O4/c1-14(2)16-13-26-11-8-19-24(3,9-5-10-25(19,4)23(29)30)20(26)12-15(16)21-17(27)6-7-18(28)22(21)26/h6-7,13-15,18-22,28H,5,8-12H2,1-4H3,(H,29,30)/t15-,18+,19-,20-,21-,22-,24-,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=169.318 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.57 g/mol
• logS: -6.15943
• SlogP: 4.6282
• Reactive groups: 1

Topological Properties

• Globularity: 0.22707
• Sterimol/B1: 3.91119
• Sterimol/B2: 4.6307
• Sterimol/B3: 4.77572
• Sterimol/B4: 6.04158
• Sterimol/L: 14.6714

Surface and Volume Properties

• Accessible surface: 589.25
• Positive charged surface: 399.28
• Negative charged surface: 189.97
• Volume: 402.25
• Hydrophobic surface: 372.646
• Hydrophilic surface: 216.604

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: 0