MMsINC Database Search


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MMsINC code: MMs03365252

Type: Neutral
Formula: C₁₄H₁₁F₃NO+

SMILES:

FC(F)(F)c1cc[n+](cc1)CC(=O)c1ccccc1

InChI:

InChI=1/C14H11F3NO/c15-14(16,17)12-6-8-18(9-7-12)10-13(19)11-4-2-1-3-5-11/h1-9H,10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.528 kcal/mol

Physical Properties
Molecular Weight: 266.242 g/mol	logS: -3.15216	SlogP: 3.4537	Reactive groups: 0

Topological Properties
Globularity: 0.0671587	Sterimol/B1: 3.60691	Sterimol/B2: 3.62116	Sterimol/B3: 3.62404
Sterimol/B4: 3.7752	Sterimol/L: 15.4288

Surface and Volume Properties
Accessible surface: 467.308	Positive charged surface: 224.125	Negative charged surface: 243.182	Volume: 232.5
Hydrophobic surface: 307.674	Hydrophilic surface: 159.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.