MMsINC Database Search


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MMsINC code: MMs02242971

Type: Neutral
Formula: C₆H₁₂FNO₂

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)/t4-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7694 kcal/mol

Physical Properties
Molecular Weight: 149.165 g/mol	logS: -0.45762	SlogP: 0.9564	Reactive groups: 1

Topological Properties
Globularity: 0.272116	Sterimol/B1: 2.4851	Sterimol/B2: 2.89621	Sterimol/B3: 3.56406
Sterimol/B4: 4.24389	Sterimol/L: 10.0229

Surface and Volume Properties
Accessible surface: 314.089	Positive charged surface: 193.984	Negative charged surface: 120.105	Volume: 139.875
Hydrophobic surface: 125.996	Hydrophilic surface: 188.093

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02242972
NCID-ZINC01587038