NCID-ZINC01736879

MMsINC code: MMs02358134

• 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)=27.0543 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: 0.178209
• Sterimol/B1: 2.97444
• Sterimol/B2: 3.08672
• Sterimol/B3: 3.29789
• Sterimol/B4: 3.70952
• Sterimol/L: 10.3361

Surface and Volume Properties

• Accessible surface: 309.676
• Positive charged surface: 175.192
• Negative charged surface: 134.484
• Volume: 128
• Hydrophobic surface: 159.761
• Hydrophilic surface: 149.915

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