ACROSORGANICS-ZINC01634091

MMsINC code: MMs00010002

• Type: Neutral
• Formula: C₅H₈O₂
• SMILES: OC(=O)\C=C\CC
• InChI: InChI=1/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+

Potential Energy
Epot(MMFF94)=-0.790386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.117 g/mol
• logS: -0.92823
• SlogP: 1.0372
• Reactive groups: 0

Topological Properties

• Globularity: 0.0751657
• Sterimol/B1: 2.51232
• Sterimol/B2: 2.87321
• Sterimol/B3: 3.27138
• Sterimol/B4: 3.41179
• Sterimol/L: 10.4264

Surface and Volume Properties

• Accessible surface: 285.03
• Positive charged surface: 175.835
• Negative charged surface: 109.196
• Volume: 104.75
• Hydrophobic surface: 147.576
• Hydrophilic surface: 137.454

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