PUBCHEM-ZINC05766122

MMsINC code: MMs03379427

• 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)=71.6284 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: 0.046205
• Sterimol/B1: 2.83617
• Sterimol/B2: 3.62884
• Sterimol/B3: 3.97175
• Sterimol/B4: 6.42069
• Sterimol/L: 20.2959

Surface and Volume Properties

• Accessible surface: 680.445
• Positive charged surface: 433.253
• Negative charged surface: 247.192
• Volume: 375.25
• Hydrophobic surface: 504.884
• Hydrophilic surface: 175.561

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