PUBCHEM-ZINC05962476

MMsINC code: MMs03462738

• 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)=111.611 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: 0.279063
• Sterimol/B1: 4.09565
• Sterimol/B2: 5.86537
• Sterimol/B3: 7.45227
• Sterimol/B4: 7.4717
• Sterimol/L: 15.4007

Surface and Volume Properties

• Accessible surface: 713.495
• Positive charged surface: 489.333
• Negative charged surface: 224.161
• Volume: 436.875
• Hydrophobic surface: 582.69
• Hydrophilic surface: 130.805

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