NCID-ZINC05575163

MMsINC code: MMs02477332

• Type: Neutral
• Formula: C₂₂H₃₀O₅
• SMILES: O(C(=O)C)C1CCC2(C(CC(O)C3=CC(CCC2=O)C(=C)C3=O)C1(C)C)C
• InChI: InChI=1/C22H30O5/c1-12-14-6-7-18(25)22(5)9-8-19(27-13(2)23)21(3,4)17(22)11-16(24)15(10-14)20(12)26/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3/t14-,16+,17-,19+,22-/m1/s1

Potential Energy
Epot(MMFF94)=190.023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.477 g/mol
• logS: -3.01935
• SlogP: 3.156
• Reactive groups: 1

Topological Properties

• Globularity: 0.190749
• Sterimol/B1: 2.23079
• Sterimol/B2: 3.5968
• Sterimol/B3: 5.94133
• Sterimol/B4: 6.1303
• Sterimol/L: 15.8312

Surface and Volume Properties

• Accessible surface: 563.994
• Positive charged surface: 345.173
• Negative charged surface: 218.821
• Volume: 364.25
• Hydrophobic surface: 356.08
• Hydrophilic surface: 207.914

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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