MMsINC Database Search


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MMsINC code: MMs02137295

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4802 kcal/mol

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

Topological Properties
Globularity: 0.0694544	Sterimol/B1: 3.16372	Sterimol/B2: 3.5031	Sterimol/B3: 3.84989
Sterimol/B4: 4.10857	Sterimol/L: 15.4624

Surface and Volume Properties
Accessible surface: 481.882	Positive charged surface: 254.651	Negative charged surface: 227.231	Volume: 243.75
Hydrophobic surface: 327.947	Hydrophilic surface: 153.935

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

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Parent related molecule:

MMs02137294
MAYBRIDGE-ZINC00130986