MMsINC Database Search


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MMsINC code: MMs02466753

Type: Neutral
Formula: C₆H₁₂FNO₂

SMILES:

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

InChI:

InChI=1/C6H12FNO2/c1-3(4(2)7)5(8)6(9)10/h3-5H,8H2,1-2H3,(H,9,10)/t3-,4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9161 kcal/mol

Physical Properties
Molecular Weight: 149.165 g/mol	logS: -0.33218	SlogP: 0.8123	Reactive groups: 0

Topological Properties
Globularity: 0.339484	Sterimol/B1: 2.09084	Sterimol/B2: 2.4173	Sterimol/B3: 4.43476
Sterimol/B4: 5.04467	Sterimol/L: 9.48421

Surface and Volume Properties
Accessible surface: 313.496	Positive charged surface: 195.414	Negative charged surface: 118.082	Volume: 138.75
Hydrophobic surface: 124.189	Hydrophilic surface: 189.307

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.