MMsINC Database Search


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MMsINC code: MMs02242967

Type: Ionized
Formula: C₆H₁₁FNO₂-

SMILES:

FC(C(N)C(=O)[O-])(CC)C

InChI:

InChI=1/C6H12FNO2/c1-3-6(2,7)4(8)5(9)10/h4H,3,8H2,1-2H3,(H,9,10)/p-1/t4-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4279 kcal/mol

Physical Properties
Molecular Weight: 148.157 g/mol	logS: -0.71807	SlogP: -0.3783	Reactive groups: 1

Topological Properties
Globularity: 0.222665	Sterimol/B1: 3.06762	Sterimol/B2: 3.07732	Sterimol/B3: 3.32294
Sterimol/B4: 3.78182	Sterimol/L: 10.2718

Surface and Volume Properties
Accessible surface: 311.565	Positive charged surface: 181.189	Negative charged surface: 130.376	Volume: 137.125
Hydrophobic surface: 137.929	Hydrophilic surface: 173.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02242966
NCID-ZINC01587035