PUBCHEM-ZINC05996102

MMsINC code: MMs03480072

• Type: Neutral
• Formula: C₄H₇NO₃
• SMILES: OC(=O)CC(=O)NC
• InChI: InChI=1/C4H7NO3/c1-5-3(6)2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=1.87787 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.104 g/mol
• logS: 0.35913
• SlogP: -0.7929
• Reactive groups: 0

Topological Properties

• Globularity: 0.0393568
• Sterimol/B1: 2.37508
• Sterimol/B2: 2.37547
• Sterimol/B3: 2.97286
• Sterimol/B4: 3.04346
• Sterimol/L: 10.501

Surface and Volume Properties

• Accessible surface: 283.031
• Positive charged surface: 210.127
• Negative charged surface: 72.9044
• Volume: 104.75
• Hydrophobic surface: 132.807
• Hydrophilic surface: 150.224

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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