MMsINC Database Search


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MMsINC code: MMs03247423

Type: Ionized
Formula: C₁₁H₁₅F₃N+

SMILES:

FC(F)(F)c1cc(ccc1)CC([NH3+])(C)C

InChI:

InChI=1/C11H14F3N/c1-10(2,15)7-8-4-3-5-9(6-8)11(12,13)14/h3-6H,7,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.738 kcal/mol

Physical Properties
Molecular Weight: 218.242 g/mol	logS: -2.79785	SlogP: 2.57987	Reactive groups: 0

Topological Properties
Globularity: 0.131795	Sterimol/B1: 2.20041	Sterimol/B2: 3.58667	Sterimol/B3: 4.27589
Sterimol/B4: 5.08915	Sterimol/L: 11.4131

Surface and Volume Properties
Accessible surface: 411.052	Positive charged surface: 224.887	Negative charged surface: 186.165	Volume: 203.5
Hydrophobic surface: 223.107	Hydrophilic surface: 187.945

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

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:

MMs03247422
PUBCHEM-ZINC05357261