PUBCHEM-ZINC05114132

MMsINC code: MMs03202216

• Type: Neutral
• Formula: C₄H₆O₂
• SMILES: O=C(CC=O)C
• InChI: InChI=1/C4H6O2/c1-4(6)2-3-5/h3H,2H2,1H3

Potential Energy
Epot(MMFF94)=0.938609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.09 g/mol
• logS: 0.15628
• SlogP: 0.1644
• Reactive groups: 1

Topological Properties

• Globularity: 0.11776
• Sterimol/B1: 2.48142
• Sterimol/B2: 2.63298
• Sterimol/B3: 2.8015
• Sterimol/B4: 3.36213
• Sterimol/L: 8.56965

Surface and Volume Properties

• Accessible surface: 247.428
• Positive charged surface: 150.076
• Negative charged surface: 97.3512
• Volume: 87.125
• Hydrophobic surface: 145.733
• Hydrophilic surface: 101.695

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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