ALFAAESAR-ZINC01598258

MMsINC code: MMs00021458

• Type: Ionized
• Formula: C₆H₈NO₃-
• SMILES: O=C(NCC)\C=C\C(=O)[O-]
• InChI: InChI=1/C6H9NO3/c1-2-7-5(8)3-4-6(9)10/h3-4H,2H2,1H3,(H,7,8)(H,9,10)/p-1/b4-3+

Potential Energy
Epot(MMFF94)=-8.97544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.134 g/mol
• logS: -0.85243
• SlogP: -1.5714
• Reactive groups: 0

Topological Properties

• Globularity: 0.0220663
• Sterimol/B1: 2.37749
• Sterimol/B2: 2.39861
• Sterimol/B3: 3.04056
• Sterimol/B4: 4.12345
• Sterimol/L: 12.6195

Surface and Volume Properties

• Accessible surface: 338.111
• Positive charged surface: 184.798
• Negative charged surface: 153.312
• Volume: 134.25
• Hydrophobic surface: 147.086
• Hydrophilic surface: 191.025

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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