NCID-ZINC01561755

MMsINC code: MMs02223868

• Type: Ionized
• Formula: C₆H₉FNO₃-
• SMILES: FC(C(C)C)(C(=O)N)C(=O)[O-]
• InChI: InChI=1/C6H10FNO3/c1-3(2)6(7,4(8)9)5(10)11/h3H,1-2H3,(H2,8,9)(H,10,11)/p-1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=27.2434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.14 g/mol
• logS: -1.17983
• SlogP: -0.9942
• Reactive groups: 0

Topological Properties

• Globularity: 0.340766
• Sterimol/B1: 3.66553
• Sterimol/B2: 3.72306
• Sterimol/B3: 3.98066
• Sterimol/B4: 4.02379
• Sterimol/L: 9.20641

Surface and Volume Properties

• Accessible surface: 312.842
• Positive charged surface: 165.863
• Negative charged surface: 146.979
• Volume: 137.375
• Hydrophobic surface: 101.058
• Hydrophilic surface: 211.784

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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