MMsINC Database Search


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MMsINC code: MMs01356448

Type: Neutral
Formula: C₁₀H₁₂F₄N+

SMILES:

FC(C(F)(F)F)c1[n+](cccc1)CCC

InChI:

InChI=1/C10H12F4N/c1-2-6-15-7-4-3-5-8(15)9(11)10(12,13)14/h3-5,7,9H,2,6H2,1H3/q+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1397 kcal/mol

Physical Properties
Molecular Weight: 222.205 g/mol	logS: -2.0585	SlogP: 3.7388	Reactive groups: 0

Topological Properties
Globularity: 0.134882	Sterimol/B1: 2.92562	Sterimol/B2: 3.59579	Sterimol/B3: 4.35095
Sterimol/B4: 5.5509	Sterimol/L: 10.9244

Surface and Volume Properties
Accessible surface: 386.345	Positive charged surface: 197.349	Negative charged surface: 188.997	Volume: 189.375
Hydrophobic surface: 219.197	Hydrophilic surface: 167.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.