MDPI-ZINC03848396

MMsINC code: MMs02181767

• Type: Neutral
• 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/h4-5,9H,1-3H3/b7-4-

Potential Energy
Epot(MMFF94)=13.1983 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: 0.157967
• Sterimol/B1: 2.38556
• Sterimol/B2: 2.63114
• Sterimol/B3: 3.47626
• Sterimol/B4: 4.22801
• Sterimol/L: 10.3002

Surface and Volume Properties

• Accessible surface: 326.097
• Positive charged surface: 212.263
• Negative charged surface: 113.834
• Volume: 138.5
• Hydrophobic surface: 225.557
• Hydrophilic surface: 100.54

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