PUBCHEM-ZINC05132037

MMsINC code: MMs03206990

• Type: Neutral
• Formula: C₅H₉FO₄
• SMILES: FC(C(O)C(O)CO)C=O
• InChI: InChI=1/C5H9FO4/c6-3(1-7)5(10)4(9)2-8/h1,3-5,8-10H,2H2/t3-,4+,5-/m0/s1

Potential Energy
Epot(MMFF94)=45.0741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.121 g/mol
• logS: 0.66084
• SlogP: -1.3426
• Reactive groups: 1

Topological Properties

• Globularity: 0.120937
• Sterimol/B1: 2.52176
• Sterimol/B2: 3.10878
• Sterimol/B3: 3.24477
• Sterimol/B4: 3.7704
• Sterimol/L: 10.8334

Surface and Volume Properties

• Accessible surface: 310.822
• Positive charged surface: 201.763
• Negative charged surface: 109.059
• Volume: 125.625
• Hydrophobic surface: 97.4623
• Hydrophilic surface: 213.3597

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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