NCID-ZINC04720714

MMsINC code: MMs02396594

• 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)=100.374 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: 0.262699
• Sterimol/B1: 2.30877
• Sterimol/B2: 3.13494
• Sterimol/B3: 4.26533
• Sterimol/B4: 8.6165
• Sterimol/L: 10.6753

Surface and Volume Properties

• Accessible surface: 463.293
• Positive charged surface: 290.826
• Negative charged surface: 172.467
• Volume: 269.5
• Hydrophobic surface: 271.355
• Hydrophilic surface: 191.938

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