MMsINC Database Search


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MMsINC code: MMs00053865

Type: Neutral
Formula: C₆H₁₃FN₂O₂

SMILES:

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

InChI:

InChI=1/C6H13FN2O2/c7-4(3-8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0628 kcal/mol

Physical Properties
Molecular Weight: 164.18 g/mol	logS: 0.30367	SlogP: -0.1048	Reactive groups: 0

Topological Properties
Globularity: 0.0763685	Sterimol/B1: 2.6673	Sterimol/B2: 3.36269	Sterimol/B3: 3.50235
Sterimol/B4: 3.73018	Sterimol/L: 12.005

Surface and Volume Properties
Accessible surface: 363.967	Positive charged surface: 258.141	Negative charged surface: 105.826	Volume: 152
Hydrophobic surface: 122.923	Hydrophilic surface: 241.044

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.