NCID-ZINC01615139

MMsINC code: MMs02264891

• Type: Ionized
• Formula: C₃H₃FNO₃-
• SMILES: FC(C(=O)N)C(=O)[O-]
• InChI: InChI=1/C3H4FNO3/c4-1(2(5)6)3(7)8/h1H,(H2,5,6)(H,7,8)/p-1/t1-/m0/s1

Potential Energy
Epot(MMFF94)=13.3574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.059 g/mol
• logS: -0.44908
• SlogP: -2.0204
• Reactive groups: 0

Topological Properties

• Globularity: 0.14206
• Sterimol/B1: 2.67298
• Sterimol/B2: 2.73998
• Sterimol/B3: 2.80902
• Sterimol/B4: 4.19104
• Sterimol/L: 8.03542

Surface and Volume Properties

• Accessible surface: 244.923
• Positive charged surface: 100.941
• Negative charged surface: 143.982
• Volume: 83.75
• Hydrophobic surface: 18.4375
• Hydrophilic surface: 226.4855

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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