MDPI-ZINC03846027

MMsINC code: MMs02179466

• Type: Neutral
• Formula: C₁₇H₂₄O₄
• SMILES: OC1(CCC(C(O)=O)(C)C1(C)C)CC(O)c1ccccc1
• InChI: InChI=1/C17H24O4/c1-15(2)16(3,14(19)20)9-10-17(15,21)11-13(18)12-7-5-4-6-8-12/h4-8,13,18,21H,9-11H2,1-3H3,(H,19,20)/t13-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=108.283 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.375 g/mol
• logS: -2.26691
• SlogP: 2.8476
• Reactive groups: 0

Topological Properties

• Globularity: 0.16155
• Sterimol/B1: 2.25021
• Sterimol/B2: 3.7987
• Sterimol/B3: 4.41467
• Sterimol/B4: 5.72024
• Sterimol/L: 14.6125

Surface and Volume Properties

• Accessible surface: 497.698
• Positive charged surface: 307.484
• Negative charged surface: 190.214
• Volume: 288.375
• Hydrophobic surface: 335.182
• Hydrophilic surface: 162.516

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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