MMsINC Database Search


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MMsINC code: MMs00088746

Type: Neutral
Formula: C₁₅H₁₂F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C15H12F3NO/c16-15(17,18)12-6-4-5-11(9-12)10-14(20)19-13-7-2-1-3-8-13/h1-9H,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6381 kcal/mol

Physical Properties
Molecular Weight: 279.261 g/mol	logS: -4.47289	SlogP: 4.19807	Reactive groups: 0

Topological Properties
Globularity: 0.0794927	Sterimol/B1: 3.19706	Sterimol/B2: 3.2026	Sterimol/B3: 4.1485
Sterimol/B4: 5.17763	Sterimol/L: 14.7711

Surface and Volume Properties
Accessible surface: 490.723	Positive charged surface: 232.975	Negative charged surface: 257.748	Volume: 245.875
Hydrophobic surface: 349.451	Hydrophilic surface: 141.272

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