PUBCHEM-ZINC06488328

MMsINC code: MMs03763063

• Type: Neutral
• Formula: C₂₀H₂₈O₅
• SMILES: O1C2C(CC3OC3(C\C=C\C(O)(CCCC(C)C2=O)C)C)C(=C)C1=O
• InChI: InChI=1/C20H28O5/c1-12-7-5-8-19(3,23)9-6-10-20(4)15(25-20)11-14-13(2)18(22)24-17(14)16(12)21/h6,9,12,14-15,17,23H,2,5,7-8,10-11H2,1,3-4H3/b9-6+/t12-,14+,15-,17-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=103.388 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.439 g/mol
• logS: -2.91191
• SlogP: 2.7182
• Reactive groups: 1

Topological Properties

• Globularity: 0.185213
• Sterimol/B1: 2.20506
• Sterimol/B2: 2.79995
• Sterimol/B3: 4.60261
• Sterimol/B4: 9.62978
• Sterimol/L: 13.0961

Surface and Volume Properties

• Accessible surface: 538.338
• Positive charged surface: 353.102
• Negative charged surface: 185.236
• Volume: 343.25
• Hydrophobic surface: 348.732
• Hydrophilic surface: 189.606

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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