NCID-ZINC01577315

MMsINC code: MMs02235581

• Type: Neutral
• Formula: C₁₆H₂₄O₃
• SMILES: OC(C(C(O)=O)c1ccccc1)(CCCCCC)C
• InChI: InChI=1/C16H24O3/c1-3-4-5-9-12-16(2,19)14(15(17)18)13-10-7-6-8-11-13/h6-8,10-11,14,19H,3-5,9,12H2,1-2H3,(H,17,18)/t14-,16+/m1/s1

Potential Energy
Epot(MMFF94)=58.1456 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.365 g/mol
• logS: -4.00484
• SlogP: 3.5762
• Reactive groups: 0

Topological Properties

• Globularity: 0.0737488
• Sterimol/B1: 2.98398
• Sterimol/B2: 3.68976
• Sterimol/B3: 4.04934
• Sterimol/B4: 5.82128
• Sterimol/L: 17.1656

Surface and Volume Properties

• Accessible surface: 523.836
• Positive charged surface: 356.969
• Negative charged surface: 166.867
• Volume: 278.625
• Hydrophobic surface: 392.341
• Hydrophilic surface: 131.495

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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