PUBCHEM-ZINC02000450

MMsINC code: MMs02842756

• Type: Neutral
• Formula: C₄H₇FO₃
• 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)/t2-,3-/m1/s1

Potential Energy
Epot(MMFF94)=18.2563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.095 g/mol
• logS: -0.03474
• SlogP: 0.2098
• Reactive groups: 0

Topological Properties

• Globularity: 0.151624
• Sterimol/B1: 2.55256
• Sterimol/B2: 3.00064
• Sterimol/B3: 3.10357
• Sterimol/B4: 3.80396
• Sterimol/L: 9.23074

Surface and Volume Properties

• Accessible surface: 276.827
• Positive charged surface: 160.606
• Negative charged surface: 116.221
• Volume: 101.5
• Hydrophobic surface: 84.5864
• Hydrophilic surface: 192.2406

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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