MDPI-ZINC01846597

MMsINC code: MMs02176165

• Type: Neutral
• Formula: C₆H₁₀O₂
• SMILES: OC(=O)CC=C(C)C
• InChI: InChI=1/C6H10O2/c1-5(2)3-4-6(7)8/h3H,4H2,1-2H3,(H,7,8)

Potential Energy
Epot(MMFF94)=17.1957 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.144 g/mol
• logS: -0.93878
• SlogP: 1.4273
• Reactive groups: 0

Topological Properties

• Globularity: 0.106084
• Sterimol/B1: 2.0339
• Sterimol/B2: 2.31899
• Sterimol/B3: 3.31639
• Sterimol/B4: 4.84027
• Sterimol/L: 9.98537

Surface and Volume Properties

• Accessible surface: 305.132
• Positive charged surface: 199.012
• Negative charged surface: 106.12
• Volume: 121.25
• Hydrophobic surface: 192.857
• Hydrophilic surface: 112.275

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