PUBCHEM-ZINC05115456

MMsINC code: MMs03203425

• Type: Neutral
• Formula: C₄H₇NO₂
• SMILES: OC(=O)\C(=N\C)\C
• InChI: InChI=1/C4H7NO2/c1-3(5-2)4(6)7/h1-2H3,(H,6,7)/b5-3+

Potential Energy
Epot(MMFF94)=30.3893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 101.105 g/mol
• logS: -0.01986
• SlogP: 0.1617
• Reactive groups: 0

Topological Properties

• Globularity: 0.067396
• Sterimol/B1: 2.37475
• Sterimol/B2: 2.47437
• Sterimol/B3: 2.51256
• Sterimol/B4: 4.46409
• Sterimol/L: 8.47903

Surface and Volume Properties

• Accessible surface: 271.698
• Positive charged surface: 187.539
• Negative charged surface: 84.1593
• Volume: 99
• Hydrophobic surface: 148.922
• Hydrophilic surface: 122.776

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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