PUBCHEM-ZINC05410136

MMsINC code: MMs03260242

• Type: Neutral
• Formula: C₅H₇NO₄
• SMILES: OC(=O)CCC(=O)CN=O
• InChI: InChI=1/C5H7NO4/c7-4(3-6-10)1-2-5(8)9/h1-3H2,(H,8,9)

Potential Energy
Epot(MMFF94)=4.63926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.114 g/mol
• logS: -0.10899
• SlogP: 0.1867
• Reactive groups: 1

Topological Properties

• Globularity: 0.0496881
• Sterimol/B1: 2.4163
• Sterimol/B2: 2.4371
• Sterimol/B3: 2.72532
• Sterimol/B4: 3.71091
• Sterimol/L: 12.0476

Surface and Volume Properties

• Accessible surface: 316.723
• Positive charged surface: 167.348
• Negative charged surface: 149.375
• Volume: 121.625
• Hydrophobic surface: 174.201
• Hydrophilic surface: 142.522

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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