PUBCHEM-ZINC05412674

MMsINC code: MMs03260936

• Type: Neutral
• Formula: C₁₇H₂₄O₅
• SMILES: O(C(=O)C)C1\C=C(/C)\C(O)C(O)C2C(CC2(C)C)C(=C)C1=O
• InChI: InChI=1/C17H24O5/c1-8-6-12(22-10(3)18)15(20)9(2)11-7-17(4,5)13(11)16(21)14(8)19/h6,11-14,16,19,21H,2,7H2,1,3-5H3/b8-6-/t11-,12-,13-,14-,16+/m1/s1

Potential Energy
Epot(MMFF94)=137.79 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.374 g/mol
• logS: -2.83885
• SlogP: 1.3874
• Reactive groups: 1

Topological Properties

• Globularity: 0.240053
• Sterimol/B1: 2.18114
• Sterimol/B2: 4.03173
• Sterimol/B3: 4.77896
• Sterimol/B4: 7.33595
• Sterimol/L: 13.828

Surface and Volume Properties

• Accessible surface: 511.926
• Positive charged surface: 284.905
• Negative charged surface: 176.604
• Volume: 298.75
• Hydrophobic surface: 331.744
• Hydrophilic surface: 180.182

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