MMsINC Database Search


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MMsINC code: MMs00059076

Type: Neutral
Formula: C₆H₁₂FNO₂

SMILES:

FC(C(N)C(O)=O)CCC

InChI:

InChI=1/C6H12FNO2/c1-2-3-4(7)5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3356 kcal/mol

Physical Properties
Molecular Weight: 149.165 g/mol	logS: -0.64563	SlogP: 0.9564	Reactive groups: 1

Topological Properties
Globularity: 0.0930444	Sterimol/B1: 2.9095	Sterimol/B2: 3.01282	Sterimol/B3: 3.38594
Sterimol/B4: 3.64371	Sterimol/L: 11.2561

Surface and Volume Properties
Accessible surface: 339.867	Positive charged surface: 230.157	Negative charged surface: 109.71	Volume: 140.5
Hydrophobic surface: 149.499	Hydrophilic surface: 190.368

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

MMs00059077
APOLLO-ZINC04334533