ACROSORGANICS-ZINC01683524

MMsINC code: MMs00010838

• Type: Neutral
• Formula: C₄H₆O₂
• SMILES: OC(=O)C(C)=C
• InChI: InChI=1/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)

Potential Energy
Epot(MMFF94)=3.35456 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.09 g/mol
• logS: -0.09956
• SlogP: 0.6471
• Reactive groups: 0

Topological Properties

• Globularity: 0.0561565
• Sterimol/B1: 2.09767
• Sterimol/B2: 2.14291
• Sterimol/B3: 2.51208
• Sterimol/B4: 4.93529
• Sterimol/L: 7.94205

Surface and Volume Properties

• Accessible surface: 247.423
• Positive charged surface: 138.209
• Negative charged surface: 109.214
• Volume: 86.875
• Hydrophobic surface: 115.113
• Hydrophilic surface: 132.31

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