PUBCHEM-ZINC05766111

MMsINC code: MMs03379421

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: O(C(=O)C1C(C)(C)C1C=C(C)C)C1CC(=O)C(CC(O)\C=C\CO)=C1C
• InChI: InChI=1/C21H30O5/c1-12(2)9-16-19(21(16,4)5)20(25)26-18-11-17(24)15(13(18)3)10-14(23)7-6-8-22/h6-7,9,14,16,18-19,22-23H,8,10-11H2,1-5H3/b7-6+/t14-,16-,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=58.296 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -3.55378
• SlogP: 2.7254
• Reactive groups: 1

Topological Properties

• Globularity: 0.0458629
• Sterimol/B1: 3.7083
• Sterimol/B2: 3.89129
• Sterimol/B3: 3.91058
• Sterimol/B4: 6.43884
• Sterimol/L: 20.0843

Surface and Volume Properties

• Accessible surface: 686.623
• Positive charged surface: 452.843
• Negative charged surface: 233.78
• Volume: 374.25
• Hydrophobic surface: 504.419
• Hydrophilic surface: 182.204

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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