MDPI-ZINC03848408

MMsINC code: MMs02181782

• Type: Ionized
• Formula: C₇H₁₁O₂-
• SMILES: O=C([O-])C\C=C\C(C)C
• InChI: InChI=1/C7H12O2/c1-6(2)4-3-5-7(8)9/h3-4,6H,5H2,1-2H3,(H,8,9)/p-1/b4-3+

Potential Energy
Epot(MMFF94)=17.1194 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.163 g/mol
• logS: -1.89927
• SlogP: 0.3386
• Reactive groups: 0

Topological Properties

• Globularity: 0.125347
• Sterimol/B1: 2.30223
• Sterimol/B2: 2.82785
• Sterimol/B3: 3.20223
• Sterimol/B4: 4.93894
• Sterimol/L: 10.4543

Surface and Volume Properties

• Accessible surface: 339.013
• Positive charged surface: 206.174
• Negative charged surface: 132.84
• Volume: 138.25
• Hydrophobic surface: 193.648
• Hydrophilic surface: 145.365

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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