PUBCHEM-ZINC05763859

MMsINC code: MMs03377225

• Type: Neutral
• Formula: C₂₀H₃₀O₅
• SMILES: O1CC12CCC1C(\C=C(\C)/C(=O)C3(O)C(C(O)C(C3)C)C2O)C1(C)C
• InChI: InChI=1/C20H30O5/c1-10-7-13-12(18(13,3)4)5-6-19(9-25-19)17(23)14-15(21)11(2)8-20(14,24)16(10)22/h7,11-15,17,21,23-24H,5-6,8-9H2,1-4H3/b10-7-/t11-,12-,13+,14+,15-,17+,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=87.1891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.455 g/mol
• logS: -3.66559
• SlogP: 1.4457
• Reactive groups: 1

Topological Properties

• Globularity: 0.179257
• Sterimol/B1: 2.67695
• Sterimol/B2: 3.12014
• Sterimol/B3: 5.43892
• Sterimol/B4: 6.59115
• Sterimol/L: 14.5452

Surface and Volume Properties

• Accessible surface: 550.442
• Positive charged surface: 400.82
• Negative charged surface: 149.622
• Volume: 348
• Hydrophobic surface: 437.959
• Hydrophilic surface: 112.483

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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