MMsINC Database Search


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MMsINC code: MMs00059065

Type: Neutral
Formula: C₅H₉FN₂O₃

SMILES:

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

InChI:

InChI=1/C5H9FN2O3/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H2,8,9)(H,10,11)/t2-,3+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.067 kcal/mol

Physical Properties
Molecular Weight: 164.136 g/mol	logS: -0.08176	SlogP: -0.9683	Reactive groups: 0

Topological Properties
Globularity: 0.121954	Sterimol/B1: 3.09596	Sterimol/B2: 3.2146	Sterimol/B3: 3.33123
Sterimol/B4: 3.97466	Sterimol/L: 10.5875

Surface and Volume Properties
Accessible surface: 328.2	Positive charged surface: 198.98	Negative charged surface: 129.22	Volume: 133.125
Hydrophobic surface: 54.9759	Hydrophilic surface: 273.2241

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.