ASINEX-ZINC05007208

MMsINC code: MMs00434571

• Type: Neutral
• Formula: C₂₄H₂₈O₅
• SMILES: O(C(=O)C)C1(CCC2C3C(c4c(cc(OC(=O)C)cc4)CC3)C(O)CC12C)C#C
• InChI: InChI=1/C24H28O5/c1-5-24(29-15(3)26)11-10-20-19-8-6-16-12-17(28-14(2)25)7-9-18(16)22(19)21(27)13-23(20,24)4/h1,7,9,12,19-22,27H,6,8,10-11,13H2,2-4H3/t19-,20+,21+,22-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=137.741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.483 g/mol
• logS: -5.12592
• SlogP: 3.37388
• Reactive groups: 0

Topological Properties

• Globularity: 0.0813605
• Sterimol/B1: 3.85329
• Sterimol/B2: 4.01555
• Sterimol/B3: 4.16646
• Sterimol/B4: 4.65513
• Sterimol/L: 19.4041

Surface and Volume Properties

• Accessible surface: 642.141
• Positive charged surface: 409.125
• Negative charged surface: 233.016
• Volume: 383.875
• Hydrophobic surface: 534.35
• Hydrophilic surface: 107.791

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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