PUBCHEM-ZINC05766121

MMsINC code: MMs03379426

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: O(C(=O)C1C(C)(C)C1C=C(C)C)C1CC(=O)C(CC(O)C(O)C=C)=C1C
• InChI: InChI=1/C21H30O5/c1-7-15(22)17(24)9-13-12(4)18(10-16(13)23)26-20(25)19-14(8-11(2)3)21(19,5)6/h7-8,14-15,17-19,22,24H,1,9-10H2,2-6H3/t14-,15-,17-,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=73.9221 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -3.54419
• SlogP: 2.7238
• Reactive groups: 1

Topological Properties

• Globularity: 0.0463882
• Sterimol/B1: 2.6404
• Sterimol/B2: 3.61312
• Sterimol/B3: 3.90121
• Sterimol/B4: 6.53709
• Sterimol/L: 20.3889

Surface and Volume Properties

• Accessible surface: 675.55
• Positive charged surface: 431.352
• Negative charged surface: 244.197
• Volume: 374.25
• Hydrophobic surface: 511.79
• Hydrophilic surface: 163.76

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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