ALFAAESAR-ZINC01598258

MMsINC code: MMs00021457

• Type: Tautomer
• Formula: C₆H₉NO₃
• SMILES: OC(=O)\C=C/C(=O)NCC
• InChI: InChI=1/C6H9NO3/c1-2-7-5(8)3-4-6(9)10/h3-4H,2H2,1H3,(H,7,8)(H,9,10)/b4-3-

Potential Energy
Epot(MMFF94)=18.6898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.142 g/mol
• logS: -0.59198
• SlogP: -0.2367
• Reactive groups: 0

Topological Properties

• Globularity: 0.0336886
• Sterimol/B1: 2.52831
• Sterimol/B2: 2.86447
• Sterimol/B3: 2.89328
• Sterimol/B4: 3.78793
• Sterimol/L: 11.7843

Surface and Volume Properties

• Accessible surface: 335.129
• Positive charged surface: 215.547
• Negative charged surface: 119.583
• Volume: 135
• Hydrophobic surface: 180.64
• Hydrophilic surface: 154.489

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