ALFAAESAR-ZINC01849985

MMsINC code: MMs00022253

• Type: Neutral
• Formula: C₅H₉NO
• SMILES: O=C=NC(C)(C)C
• InChI: InChI=1/C5H9NO/c1-5(2,3)6-4-7/h1-3H3

Potential Energy
Epot(MMFF94)=16.6115 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.133 g/mol
• logS: -0.47296
• SlogP: 1.1207
• Reactive groups: 1

Topological Properties

• Globularity: 0.481105
• Sterimol/B1: 2.3193
• Sterimol/B2: 2.37489
• Sterimol/B3: 3.86909
• Sterimol/B4: 4.87434
• Sterimol/L: 8.72824

Surface and Volume Properties

• Accessible surface: 276.874
• Positive charged surface: 172.492
• Negative charged surface: 104.382
• Volume: 111.25
• Hydrophobic surface: 139.358
• Hydrophilic surface: 137.516

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