NCID-ZINC01736846

MMsINC code: MMs02358112

• Type: Ionized
• Formula: C₆H₁₀FO₂-
• SMILES: FC(CC(C)C)C(=O)[O-]
• InChI: InChI=1/C6H11FO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=26.9753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.142 g/mol
• logS: -1.72994
• SlogP: 0.5404
• Reactive groups: 0

Topological Properties

• Globularity: 0.139107
• Sterimol/B1: 2.26331
• Sterimol/B2: 2.5797
• Sterimol/B3: 3.16314
• Sterimol/B4: 4.8283
• Sterimol/L: 10.2407

Surface and Volume Properties

• Accessible surface: 308.815
• Positive charged surface: 177.839
• Negative charged surface: 130.976
• Volume: 126.125
• Hydrophobic surface: 159.037
• Hydrophilic surface: 149.778

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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