MMsINC Database Search


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MMsINC code: MMs00053150

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.035 kcal/mol

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

Topological Properties
Globularity: 0.0963588	Sterimol/B1: 2.88408	Sterimol/B2: 3.17687	Sterimol/B3: 3.27161
Sterimol/B4: 3.64627	Sterimol/L: 11.2161

Surface and Volume Properties
Accessible surface: 337.565	Positive charged surface: 229.653	Negative charged surface: 107.912	Volume: 140
Hydrophobic surface: 150.601	Hydrophilic surface: 186.964

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: no related molecules available.