MDPI-ZINC03848408

MMsINC code: MMs02181781

• Type: Neutral
• Formula: C₇H₁₂O₂
• SMILES: OC(=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)/b4-3+

Potential Energy
Epot(MMFF94)=10.2782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.171 g/mol
• logS: -1.63882
• SlogP: 1.6733
• Reactive groups: 0

Topological Properties

• Globularity: 0.092204
• Sterimol/B1: 2.27861
• Sterimol/B2: 2.58023
• Sterimol/B3: 3.25405
• Sterimol/B4: 4.835
• Sterimol/L: 11.3859

Surface and Volume Properties

• Accessible surface: 346.204
• Positive charged surface: 241.63
• Negative charged surface: 104.574
• Volume: 139.75
• Hydrophobic surface: 189.827
• Hydrophilic surface: 156.377

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