MMsINC Database Search


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MMsINC code: MMs02242846

Type: Neutral
Formula: C₁₀H₁₂FNO₂

SMILES:

FC(C(N)C(OC)=O)c1ccccc1

InChI:

InChI=1/C10H12FNO2/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9H,12H2,1H3/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4295 kcal/mol

Physical Properties
Molecular Weight: 197.209 g/mol	logS: -1.78166	SlogP: 1.293	Reactive groups: 1

Topological Properties
Globularity: 0.0457039	Sterimol/B1: 2.86934	Sterimol/B2: 3.33403	Sterimol/B3: 3.39237
Sterimol/B4: 4.30331	Sterimol/L: 13.1363

Surface and Volume Properties
Accessible surface: 398.353	Positive charged surface: 248.477	Negative charged surface: 149.876	Volume: 182.625
Hydrophobic surface: 295.64	Hydrophilic surface: 102.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.