PUBCHEM-ZINC03581356

MMsINC code: MMs03017031

• Type: Neutral
• Formula: C₄H₉NO₂
• SMILES: OC(C(N)C=O)C
• InChI: InChI=1/C4H9NO2/c1-3(7)4(5)2-6/h2-4,7H,5H2,1H3/t3-,4-/m1/s1

Potential Energy
Epot(MMFF94)=27.6833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.121 g/mol
• logS: 0.56088
• SlogP: -1.1066
• Reactive groups: 1

Topological Properties

• Globularity: 0.299313
• Sterimol/B1: 2.75372
• Sterimol/B2: 2.96792
• Sterimol/B3: 3.1874
• Sterimol/B4: 3.52216
• Sterimol/L: 8.66387

Surface and Volume Properties

• Accessible surface: 273.25
• Positive charged surface: 200.992
• Negative charged surface: 72.2581
• Volume: 101.375
• Hydrophobic surface: 106.338
• Hydrophilic surface: 166.912

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1