PUBCHEM-ZINC05132037

MMsINC code: MMs03206991

• Type: Ionized
• Formula: C₅H₈FO₄-
• SMILES: FC(C([O-])C(O)CO)C=O
• InChI: InChI=1/C5H8FO4/c6-3(1-7)5(10)4(9)2-8/h1,3-5,8-9H,2H2/q-1/t3-,4+,5-/m0/s1

Potential Energy
Epot(MMFF94)=29.5933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.113 g/mol
• logS: 0.58932
• SlogP: -0.9044
• Reactive groups: 1

Topological Properties

• Globularity: 0.109083
• Sterimol/B1: 2.56225
• Sterimol/B2: 3.09118
• Sterimol/B3: 3.26066
• Sterimol/B4: 3.84565
• Sterimol/L: 10.5965

Surface and Volume Properties

• Accessible surface: 300.848
• Positive charged surface: 173.415
• Negative charged surface: 127.434
• Volume: 121.75
• Hydrophobic surface: 119.009
• Hydrophilic surface: 181.839

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 1
• 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