MMsINC Database Search


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MMsINC code: MMs02137292

Type: Neutral
Formula: C₁₄H₁₆F₃NO

SMILES:

FC(F)(F)C(O)CN1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C14H16F3NO/c15-14(16,17)13(19)10-18-8-6-12(7-9-18)11-4-2-1-3-5-11/h1-6,13,19H,7-10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9826 kcal/mol

Physical Properties
Molecular Weight: 271.282 g/mol	logS: -2.68295	SlogP: 3.1188	Reactive groups: 0

Topological Properties
Globularity: 0.0711798	Sterimol/B1: 3.25489	Sterimol/B2: 3.41671	Sterimol/B3: 3.43427
Sterimol/B4: 4.19109	Sterimol/L: 15.4582

Surface and Volume Properties
Accessible surface: 481.786	Positive charged surface: 269.708	Negative charged surface: 212.078	Volume: 244.75
Hydrophobic surface: 321.999	Hydrophilic surface: 159.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02137293
MAYBRIDGE-ZINC00130978