PUBCHEM-ZINC05766343

MMsINC code: MMs03379539

• Type: Neutral
• Formula: C₂₅H₃₆O₅
• SMILES: O1C(O)C(=CC1=O)C(O)C\C=C(/CC\C=C(/CCC=1C(CCCC=1C)(C)C)\C)\C=O
• InChI: InChI=1/C25H36O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7,11,15-16,22,24,27,29H,5-6,8-10,12-14H2,1-4H3/b17-7+,19-11-/t22-,24-/m0/s1

Potential Energy
Epot(MMFF94)=81.5793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.558 g/mol
• logS: -5.94591
• SlogP: 4.6976
• Reactive groups: 1

Topological Properties

• Globularity: 0.0673329
• Sterimol/B1: 2.47447
• Sterimol/B2: 2.80441
• Sterimol/B3: 5.33663
• Sterimol/B4: 6.81319
• Sterimol/L: 22.0185

Surface and Volume Properties

• Accessible surface: 744.917
• Positive charged surface: 484.199
• Negative charged surface: 260.718
• Volume: 429.625
• Hydrophobic surface: 478.933
• Hydrophilic surface: 265.984

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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