NCID-ZINC04887178

MMsINC code: MMs02412545

• Type: Neutral
• Formula: C₅H₉NO₄
• SMILES: O(CC)C(=O)NCC(O)=O
• InChI: InChI=1/C5H9NO4/c1-2-10-5(9)6-3-4(7)8/h2-3H2,1H3,(H,6,9)(H,7,8)

Potential Energy
Epot(MMFF94)=-6.72911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.13 g/mol
• logS: -0.16298
• SlogP: -0.1829
• Reactive groups: 0

Topological Properties

• Globularity: 0.0269262
• Sterimol/B1: 2.37481
• Sterimol/B2: 2.37577
• Sterimol/B3: 2.79396
• Sterimol/B4: 3.90094
• Sterimol/L: 12.8768

Surface and Volume Properties

• Accessible surface: 336.638
• Positive charged surface: 232.536
• Negative charged surface: 104.102
• Volume: 131.875
• Hydrophobic surface: 142.355
• Hydrophilic surface: 194.283

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