PUBCHEM-ZINC02000450

MMsINC code: MMs02842757

• Type: Ionized
• Formula: C₄H₆FO₃-
• SMILES: FC(C(O)C)C(=O)[O-]
• InChI: InChI=1/C4H7FO3/c1-2(6)3(5)4(7)8/h2-3,6H,1H3,(H,7,8)/p-1/t2-,3-/m1/s1

Potential Energy
Epot(MMFF94)=28.5734 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.087 g/mol
• logS: -0.29519
• SlogP: -1.1249
• Reactive groups: 0

Topological Properties

• Globularity: 0.200414
• Sterimol/B1: 2.7415
• Sterimol/B2: 2.87566
• Sterimol/B3: 2.93649
• Sterimol/B4: 3.83254
• Sterimol/L: 8.9503

Surface and Volume Properties

• Accessible surface: 267.429
• Positive charged surface: 132.627
• Negative charged surface: 134.802
• Volume: 98.875
• Hydrophobic surface: 86.4674
• Hydrophilic surface: 180.9616

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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