MDPI-ZINC03848396

MMsINC code: MMs02181769

• Type: Tautomer
• Formula: C₇H₁₂O₂
• SMILES: O=C(\C=C(/O)\C)C(C)C
• InChI: InChI=1/C7H12O2/c1-5(2)7(9)4-6(3)8/h4-5,8H,1-3H3/b6-4-

Potential Energy
Epot(MMFF94)=28.057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.171 g/mol
• logS: -0.52005
• SlogP: 1.6733
• Reactive groups: 1

Topological Properties

• Globularity: 0.10725
• Sterimol/B1: 2.29001
• Sterimol/B2: 2.42213
• Sterimol/B3: 3.53359
• Sterimol/B4: 4.32461
• Sterimol/L: 10.6907

Surface and Volume Properties

• Accessible surface: 331.5
• Positive charged surface: 215.582
• Negative charged surface: 115.918
• Volume: 138.5
• Hydrophobic surface: 228.956
• Hydrophilic surface: 102.544

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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