NCID-ZINC01736875

MMsINC code: MMs02358130

• Type: Ionized
• Formula: C₆H₁₀FO₂-
• SMILES: FC(C(CC)C)C(=O)[O-]
• InChI: InChI=1/C6H11FO2/c1-3-4(2)5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1

Potential Energy
Epot(MMFF94)=26.903 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.142 g/mol
• logS: -1.41649
• SlogP: 0.5404
• Reactive groups: 0

Topological Properties

• Globularity: 0.173298
• Sterimol/B1: 3.08473
• Sterimol/B2: 3.08476
• Sterimol/B3: 3.38266
• Sterimol/B4: 3.66033
• Sterimol/L: 10.2743

Surface and Volume Properties

• Accessible surface: 303.32
• Positive charged surface: 166.149
• Negative charged surface: 137.171
• Volume: 127.125
• Hydrophobic surface: 156.139
• Hydrophilic surface: 147.181

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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