PUBCHEM-ZINC05962478

MMsINC code: MMs03462739

• 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)=215.15 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: 0.465582
• Sterimol/B1: 3.59207
• Sterimol/B2: 3.94659
• Sterimol/B3: 6.94983
• Sterimol/B4: 8.06724
• Sterimol/L: 13.9506

Surface and Volume Properties

• Accessible surface: 661.745
• Positive charged surface: 458.34
• Negative charged surface: 203.405
• Volume: 426.75
• Hydrophobic surface: 528.245
• Hydrophilic surface: 133.5

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