PUBCHEM-ZINC05766088

MMsINC code: MMs03379411

• Type: Neutral
• Formula: C₂₂H₃₀O₇
• SMILES: O(C(=O)C1C(C)(C)C1\C=C(/C(OC)=O)\C)C1CC(=O)C(CC(O)C(O)C=C)=C1C
• InChI: InChI=1/C22H30O7/c1-7-15(23)17(25)9-13-12(3)18(10-16(13)24)29-21(27)19-14(22(19,4)5)8-11(2)20(26)28-6/h7-8,14-15,17-19,23,25H,1,9-10H2,2-6H3/b11-8-/t14-,15+,17-,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=88.6171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.475 g/mol
• logS: -2.6912
• SlogP: 1.8769
• Reactive groups: 1

Topological Properties

• Globularity: 0.0617002
• Sterimol/B1: 2.48102
• Sterimol/B2: 5.15977
• Sterimol/B3: 5.25473
• Sterimol/B4: 6.70046
• Sterimol/L: 20.2742

Surface and Volume Properties

• Accessible surface: 723.617
• Positive charged surface: 485.347
• Negative charged surface: 238.27
• Volume: 401.875
• Hydrophobic surface: 531.492
• Hydrophilic surface: 192.125

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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