NCID-ZINC05047644

MMsINC code: MMs02432235

• Type: Neutral
• Formula: C₂₂H₃₄O₅
• SMILES: O(C(=O)CO)C1CC(C=C)(C)C(O)C(C23C(C1(C)C(CC2)C)C(=O)CC3)C
• InChI: InChI=1/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3/t13-,14+,16-,18+,19+,20-,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=382.214 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.509 g/mol
• logS: -3.56133
• SlogP: 2.8852
• Reactive groups: 1

Topological Properties

• Globularity: 0.27605
• Sterimol/B1: 2.45328
• Sterimol/B2: 2.78611
• Sterimol/B3: 6.2117
• Sterimol/B4: 9.03532
• Sterimol/L: 14.3667

Surface and Volume Properties

• Accessible surface: 566.899
• Positive charged surface: 381.884
• Negative charged surface: 185.015
• Volume: 363.375
• Hydrophobic surface: 348.286
• Hydrophilic surface: 218.613

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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