ASINEX-ZINC05007206

MMsINC code: MMs00434569

• 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)=150.35 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: 0.0764905
• Sterimol/B1: 3.94388
• Sterimol/B2: 4.53212
• Sterimol/B3: 4.8091
• Sterimol/B4: 5.00417
• Sterimol/L: 19.2875

Surface and Volume Properties

• Accessible surface: 641.782
• Positive charged surface: 399.947
• Negative charged surface: 241.835
• Volume: 383.75
• Hydrophobic surface: 526.699
• Hydrophilic surface: 115.083

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