PUBCHEM-ZINC05113489

MMsINC code: MMs03201741

• Type: Ionized
• Formula: C₄H₆FN₂O₃-
• SMILES: FNC(=O)NCCC(=O)[O-]
• InChI: InChI=1/C4H7FN2O3/c5-7-4(10)6-2-1-3(8)9/h1-2H2,(H,8,9)(H2,6,7,10)/p-1

Potential Energy
Epot(MMFF94)=-20.0528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.101 g/mol
• logS: -0.17815
• SlogP: -1.6899
• Reactive groups: 0

Topological Properties

• Globularity: 0.0352611
• Sterimol/B1: 2.1437
• Sterimol/B2: 2.36982
• Sterimol/B3: 2.37062
• Sterimol/B4: 3.9715
• Sterimol/L: 11.5927

Surface and Volume Properties

• Accessible surface: 309.223
• Positive charged surface: 151.055
• Negative charged surface: 158.168
• Volume: 116.125
• Hydrophobic surface: 114.035
• Hydrophilic surface: 195.188

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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