PUBCHEM-ZINC05131963

MMsINC code: MMs03206896

• Type: Neutral
• Formula: C₄H₈FNO₃
• SMILES: FCC(O)C(N)C(O)=O
• InChI: InChI=1/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1

Potential Energy
Epot(MMFF94)=39.4724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.11 g/mol
• logS: 0.60111
• SlogP: -1.2713
• Reactive groups: 1

Topological Properties

• Globularity: 0.255279
• Sterimol/B1: 2.73733
• Sterimol/B2: 2.90867
• Sterimol/B3: 3.61229
• Sterimol/B4: 4.0768
• Sterimol/L: 9.07827

Surface and Volume Properties

• Accessible surface: 283.884
• Positive charged surface: 168.189
• Negative charged surface: 115.695
• Volume: 111.75
• Hydrophobic surface: 72.9951
• Hydrophilic surface: 210.8889

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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