ACROSORGANICS-ZINC01648357

MMsINC code: MMs00010245

• Type: Neutral
• Formula: C₅H₈O₂
• SMILES: OC(=O)CCC=C
• InChI: InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)

Potential Energy
Epot(MMFF94)=-1.23486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.117 g/mol
• logS: -0.47335
• SlogP: 1.0372
• Reactive groups: 0

Topological Properties

• Globularity: 0.0851268
• Sterimol/B1: 2.34621
• Sterimol/B2: 2.82264
• Sterimol/B3: 3.16371
• Sterimol/B4: 3.28866
• Sterimol/L: 10.4433

Surface and Volume Properties

• Accessible surface: 283.275
• Positive charged surface: 171.711
• Negative charged surface: 111.564
• Volume: 103
• Hydrophobic surface: 132.182
• Hydrophilic surface: 151.093

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