NCID-ZINC04720713

MMsINC code: MMs02396592

• Type: Neutral
• Formula: C₁₆H₂₀O₅
• SMILES: OC1(C2C(C=C(C)C1=O)C(C=CC2C(=O)C)(C(O)=O)C)C
• InChI: InChI=1/C16H20O5/c1-8-7-11-12(16(4,21)13(8)18)10(9(2)17)5-6-15(11,3)14(19)20/h5-7,10-12,21H,1-4H3,(H,19,20)/t10-,11+,12+,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=318.707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.331 g/mol
• logS: -1.25492
• SlogP: 1.3647
• Reactive groups: 1

Topological Properties

• Globularity: 0.38053
• Sterimol/B1: 2.45219
• Sterimol/B2: 2.6718
• Sterimol/B3: 5.68119
• Sterimol/B4: 6.54971
• Sterimol/L: 11.3288

Surface and Volume Properties

• Accessible surface: 442.375
• Positive charged surface: 281.969
• Negative charged surface: 160.407
• Volume: 261.375
• Hydrophobic surface: 242.108
• Hydrophilic surface: 200.267

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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