ALFAAESAR-ZINC01598258

MMsINC code: MMs00021456

• Type: Neutral
• 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)=-10.888 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: 0.0177019
• Sterimol/B1: 2.37476
• Sterimol/B2: 2.37572
• Sterimol/B3: 2.8175
• Sterimol/B4: 3.90322
• Sterimol/L: 13.032

Surface and Volume Properties

• Accessible surface: 344.488
• Positive charged surface: 212.155
• Negative charged surface: 132.333
• Volume: 136.25
• Hydrophobic surface: 163.919
• Hydrophilic surface: 180.569

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