MMsINC Database Search


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MMsINC code: MMs02137293

Type: Ionized
Formula: C₁₄H₁₆F₃NO

SMILES:

FC(F)(F)C([O-])C[NH+]1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C14H15F3NO/c15-14(16,17)13(19)10-18-8-6-12(7-9-18)11-4-2-1-3-5-11/h1-6,13H,7-10H2/q-1/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1227 kcal/mol

Physical Properties
Molecular Weight: 271.282 g/mol	logS: -2.73008	SlogP: 2.1399	Reactive groups: 0

Topological Properties
Globularity: 0.0590903	Sterimol/B1: 3.17549	Sterimol/B2: 3.50767	Sterimol/B3: 3.84357
Sterimol/B4: 4.17771	Sterimol/L: 15.4776

Surface and Volume Properties
Accessible surface: 480.447	Positive charged surface: 256.016	Negative charged surface: 224.431	Volume: 244.5
Hydrophobic surface: 328.051	Hydrophilic surface: 152.396

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

search links for this molecule:

Parent related molecule:

MMs02137292
MAYBRIDGE-ZINC00130978