PUBCHEM-ZINC05962479

MMsINC code: MMs03462740

• Type: Neutral
• Formula: C₂₅H₄₀O₄
• SMILES: OC1C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)C(O)C1C(=O)C(C)C
• InChI: InChI=1/C25H40O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18-20,22,24,27,29H,10,13-14H2,1-8H3/t19-,20-,22-,24+/m0/s1

Potential Energy
Epot(MMFF94)=198.328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.591 g/mol
• logS: -4.54945
• SlogP: 4.8037
• Reactive groups: 0

Topological Properties

• Globularity: 0.432389
• Sterimol/B1: 3.36279
• Sterimol/B2: 4.06284
• Sterimol/B3: 7.01779
• Sterimol/B4: 8.06655
• Sterimol/L: 14.0488

Surface and Volume Properties

• Accessible surface: 655.965
• Positive charged surface: 444.226
• Negative charged surface: 211.739
• Volume: 426.875
• Hydrophobic surface: 517.889
• Hydrophilic surface: 138.076

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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