MMsINC Database Search


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MMsINC code: MMs02547139

Type: Neutral
Formula: C₁₁H₁₃F₃N+

SMILES:

FC(F)(F)c1ccccc1C1[NH2+]CCC1

InChI:

InChI=1/C11H12F3N/c12-11(13,14)9-5-2-1-4-8(9)10-6-3-7-15-10/h1-2,4-5,10,15H,3,6-7H2/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1306 kcal/mol

Physical Properties
Molecular Weight: 216.226 g/mol	logS: -2.70992	SlogP: 2.5107	Reactive groups: 0

Topological Properties
Globularity: 0.113224	Sterimol/B1: 2.50896	Sterimol/B2: 2.99997	Sterimol/B3: 3.37288
Sterimol/B4: 6.48531	Sterimol/L: 11.3717

Surface and Volume Properties
Accessible surface: 388.051	Positive charged surface: 223.283	Negative charged surface: 164.768	Volume: 193
Hydrophobic surface: 273.836	Hydrophilic surface: 114.215

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

MMs02547140
OAKWOOD-ZINC02583833