NCID-ZINC01664044

MMsINC code: MMs02300356

• Type: Ionized
• Formula: C₄H₅FNO₃-
• SMILES: FCC(=O)NCC(=O)[O-]
• InChI: InChI=1/C4H6FNO3/c5-1-3(7)6-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=23.3031 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.086 g/mol
• logS: -0.34309
• SlogP: -2.178
• Reactive groups: 1

Topological Properties

• Globularity: 0.0513645
• Sterimol/B1: 2.37652
• Sterimol/B2: 2.3772
• Sterimol/B3: 3.02519
• Sterimol/B4: 4.05553
• Sterimol/L: 10.509

Surface and Volume Properties

• Accessible surface: 287.694
• Positive charged surface: 148.775
• Negative charged surface: 138.918
• Volume: 106.25
• Hydrophobic surface: 84.1119
• Hydrophilic surface: 203.5821

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