NCID-ZINC05012291

MMsINC code: MMs02428010

• Type: Neutral
• Formula: C₄H₆O₂
• SMILES: O=CC(C=O)C
• InChI: InChI=1/C4H6O2/c1-4(2-5)3-6/h2-4H,1H3

Potential Energy
Epot(MMFF94)=5.54097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.09 g/mol
• logS: 0.26067
• SlogP: 0.0203
• Reactive groups: 1

Topological Properties

• Globularity: 0.453714
• Sterimol/B1: 2.00902
• Sterimol/B2: 2.64982
• Sterimol/B3: 3.01129
• Sterimol/B4: 4.45818
• Sterimol/L: 7.54094

Surface and Volume Properties

• Accessible surface: 246.403
• Positive charged surface: 149.852
• Negative charged surface: 96.5514
• Volume: 84.75
• Hydrophobic surface: 109.499
• Hydrophilic surface: 136.904

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