NCID-ZINC01565157

MMsINC code: MMs02226755

• Type: Neutral
• Formula: C₅H₇NO₃
• SMILES: OC(=O)CNC(=O)C=C
• InChI: InChI=1/C5H7NO3/c1-2-4(7)6-3-5(8)9/h2H,1,3H2,(H,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=9.71302 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.115 g/mol
• logS: -0.25518
• SlogP: -0.6268
• Reactive groups: 0

Topological Properties

• Globularity: 0.0144208
• Sterimol/B1: 2.37424
• Sterimol/B2: 2.37586
• Sterimol/B3: 3.24276
• Sterimol/B4: 3.26298
• Sterimol/L: 11.7131

Surface and Volume Properties

• Accessible surface: 306.676
• Positive charged surface: 172.928
• Negative charged surface: 133.748
• Volume: 119
• Hydrophobic surface: 109.06
• Hydrophilic surface: 197.616

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