NCID-ZINC01703392

MMsINC code: MMs02332439

• Type: Neutral
• Formula: C₅H₇NO₄
• SMILES: O(C=C)C(=O)NCC(O)=O
• InChI: InChI=1/C5H7NO4/c1-2-10-5(9)6-3-4(7)8/h2H,1,3H2,(H,6,9)(H,7,8)

Potential Energy
Epot(MMFF94)=14.6467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.114 g/mol
• logS: -0.00722
• SlogP: -0.0593
• Reactive groups: 1

Topological Properties

• Globularity: 0.0105757
• Sterimol/B1: 2.37361
• Sterimol/B2: 2.37649
• Sterimol/B3: 2.8458
• Sterimol/B4: 3.72982
• Sterimol/L: 12.7819

Surface and Volume Properties

• Accessible surface: 327.772
• Positive charged surface: 184.151
• Negative charged surface: 143.62
• Volume: 126.875
• Hydrophobic surface: 112.406
• Hydrophilic surface: 215.366

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