PUBCHEM-ZINC05113603

MMsINC code: MMs03201813

• Type: Ionized
• Formula: C₄H₆NO₄-
• SMILES: OCCNC(=O)C(=O)[O-]
• InChI: InChI=1/C4H7NO4/c6-2-1-5-3(7)4(8)9/h6H,1-2H2,(H,5,7)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=35.6248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.095 g/mol
• logS: 0.18314
• SlogP: -3.1552
• Reactive groups: 0

Topological Properties

• Globularity: 0.102518
• Sterimol/B1: 2.49125
• Sterimol/B2: 2.55402
• Sterimol/B3: 3.36333
• Sterimol/B4: 4.12125
• Sterimol/L: 9.67197

Surface and Volume Properties

• Accessible surface: 280.514
• Positive charged surface: 165.177
• Negative charged surface: 115.337
• Volume: 107.125
• Hydrophobic surface: 105.262
• Hydrophilic surface: 175.252

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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