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MMsINC code: MMs03062292

Type: Ionized
Formula: C₁₃H₁₇F₃N+

SMILES:

FC(F)(F)c1ccccc1C1[NH2+]CCC1CC

InChI:

InChI=1/C13H16F3N/c1-2-9-7-8-17-12(9)10-5-3-4-6-11(10)13(14,15)16/h3-6,9,12,17H,2,7-8H2,1H3/p+1/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.362 kcal/mol

Physical Properties
Molecular Weight: 244.28 g/mol	logS: -3.42691	SlogP: 3.1468	Reactive groups: 0

Topological Properties
Globularity: 0.384143	Sterimol/B1: 2.43844	Sterimol/B2: 3.89051	Sterimol/B3: 5.08176
Sterimol/B4: 6.7908	Sterimol/L: 10.6651

Surface and Volume Properties
Accessible surface: 434.828	Positive charged surface: 264.734	Negative charged surface: 170.094	Volume: 228.375
Hydrophobic surface: 287.339	Hydrophilic surface: 147.489

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

search links for this molecule:

Parent related molecule:

MMs03062291
PUBCHEM-ZINC03733491