NCID-ZINC01736845

MMsINC code: MMs02358110

• Type: Ionized
• Formula: C₆H₁₀FO₂-
• SMILES: FC(CCCC)C(=O)[O-]
• InChI: InChI=1/C6H11FO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=20.9299 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.142 g/mol
• logS: -1.72994
• SlogP: 0.6845
• Reactive groups: 0

Topological Properties

• Globularity: 0.0774055
• Sterimol/B1: 2.38445
• Sterimol/B2: 2.51555
• Sterimol/B3: 2.67797
• Sterimol/B4: 3.49474
• Sterimol/L: 11.5373

Surface and Volume Properties

• Accessible surface: 318
• Positive charged surface: 188.612
• Negative charged surface: 129.388
• Volume: 127
• Hydrophobic surface: 178.486
• Hydrophilic surface: 139.514

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