ACROSORGANICS-ZINC04720638

MMsINC code: MMs00018533

• Type: Neutral
• Formula: C₅H₈O₂
• SMILES: O=C(CC(=O)C)C
• InChI: InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

Potential Energy
Epot(MMFF94)=18.1913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.117 g/mol
• logS: -0.14988
• SlogP: 0.5545
• Reactive groups: 1

Topological Properties

• Globularity: 0.0668698
• Sterimol/B1: 2.37498
• Sterimol/B2: 2.37548
• Sterimol/B3: 2.57057
• Sterimol/B4: 3.57919
• Sterimol/L: 9.25887

Surface and Volume Properties

• Accessible surface: 276.551
• Positive charged surface: 174.845
• Negative charged surface: 101.705
• Volume: 102.875
• Hydrophobic surface: 204.258
• Hydrophilic surface: 72.293

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