NCID-ZINC04771412

MMsINC code: MMs02402603

• Type: Neutral
• Formula: C₄H₆O₂
• SMILES: OC(=O)\C=C/C
• InChI: InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-

Potential Energy
Epot(MMFF94)=11.5181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.09 g/mol
• logS: -0.41301
• SlogP: 0.6471
• Reactive groups: 0

Topological Properties

• Globularity: 0.0450581
• Sterimol/B1: 2.37493
• Sterimol/B2: 2.37518
• Sterimol/B3: 2.42127
• Sterimol/B4: 4.09547
• Sterimol/L: 8.5598

Surface and Volume Properties

• Accessible surface: 244.437
• Positive charged surface: 143.434
• Negative charged surface: 101.002
• Volume: 85.125
• Hydrophobic surface: 135.114
• Hydrophilic surface: 109.323

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