PUBCHEM-ZINC02035652

MMsINC code: MMs02861129

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=26.6851 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: 0.143257
• Sterimol/B1: 2.25042
• Sterimol/B2: 2.57827
• Sterimol/B3: 3.39608
• Sterimol/B4: 4.79739
• Sterimol/L: 10.2848

Surface and Volume Properties

• Accessible surface: 306.524
• Positive charged surface: 173.472
• Negative charged surface: 133.053
• Volume: 129.25
• Hydrophobic surface: 154.42
• Hydrophilic surface: 152.104

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