NCID-ZINC01664640

MMsINC code: MMs02300846

• Type: Ionized
• Formula: C₆H₁₀NO₄-
• SMILES: O(CC)C(=O)NCCC(=O)[O-]
• InChI: InChI=1/C6H11NO4/c1-2-11-6(10)7-4-3-5(8)9/h2-4H2,1H3,(H,7,10)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=-25.3002 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.149 g/mol
• logS: -0.30535
• SlogP: -1.1275
• Reactive groups: 0

Topological Properties

• Globularity: 0.0305673
• Sterimol/B1: 2.14847
• Sterimol/B2: 2.39782
• Sterimol/B3: 2.40815
• Sterimol/B4: 4.2017
• Sterimol/L: 13.5681

Surface and Volume Properties

• Accessible surface: 364.503
• Positive charged surface: 235.101
• Negative charged surface: 129.402
• Volume: 145.75
• Hydrophobic surface: 178.293
• Hydrophilic surface: 186.21

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