NCID-ZINC04887178

MMsINC code: MMs02412546

• Type: Ionized
• Formula: C₅H₈NO₄-
• SMILES: O(CC)C(=O)NCC(=O)[O-]
• InChI: InChI=1/C5H9NO4/c1-2-10-5(9)6-3-4(7)8/h2-3H2,1H3,(H,6,9)(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=-4.59531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.122 g/mol
• logS: -0.42343
• SlogP: -1.5176
• Reactive groups: 0

Topological Properties

• Globularity: 0.0338697
• Sterimol/B1: 2.37814
• Sterimol/B2: 2.38334
• Sterimol/B3: 3.09999
• Sterimol/B4: 4.16913
• Sterimol/L: 12.4866

Surface and Volume Properties

• Accessible surface: 333.155
• Positive charged surface: 207.531
• Negative charged surface: 125.624
• Volume: 128.5
• Hydrophobic surface: 151.648
• Hydrophilic surface: 181.507

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