NCID-ZINC05811342

MMsINC code: MMs02500756

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=80.9931 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: 0.0776996
• Sterimol/B1: 2.49076
• Sterimol/B2: 4.25353
• Sterimol/B3: 6.0674
• Sterimol/B4: 7.95655
• Sterimol/L: 18.0867

Surface and Volume Properties

• Accessible surface: 727.367
• Positive charged surface: 473.55
• Negative charged surface: 253.817
• Volume: 433
• Hydrophobic surface: 461.511
• Hydrophilic surface: 265.856

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