PUBCHEM-ZINC06374906

MMsINC code: MMs03691521

• Type: Ionized
• Formula: C₆H₁₀NO₄-
• SMILES: O=C([O-])C([NH+](C)C)CC(=O)[O-]
• InChI: InChI=1/C6H11NO4/c1-7(2)4(6(10)11)3-5(8)9/h4H,3H2,1-2H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=1.58298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.149 g/mol
• logS: 0.14146
• SlogP: -4.6106
• Reactive groups: 0

Topological Properties

• Globularity: 0.432422
• Sterimol/B1: 2.49879
• Sterimol/B2: 3.14497
• Sterimol/B3: 4.4387
• Sterimol/B4: 5.0584
• Sterimol/L: 9.06853

Surface and Volume Properties

• Accessible surface: 322.911
• Positive charged surface: 200.19
• Negative charged surface: 122.721
• Volume: 144.375
• Hydrophobic surface: 125.497
• Hydrophilic surface: 197.414

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1