ASINEX-ZINC05007207

MMsINC code: MMs00434570

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=158.044 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: 0.194897
• Sterimol/B1: 2.8379
• Sterimol/B2: 4.26976
• Sterimol/B3: 4.51789
• Sterimol/B4: 7.70843
• Sterimol/L: 17.0002

Surface and Volume Properties

• Accessible surface: 621.286
• Positive charged surface: 392.109
• Negative charged surface: 229.177
• Volume: 383.75
• Hydrophobic surface: 516.335
• Hydrophilic surface: 104.951

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