MMsINC Database Search


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MMsINC code: MMs01449603

Type: Neutral
Formula: C₁₆H₁₄F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H14F3NO/c1-11-5-7-12(8-6-11)10-20-15(21)13-3-2-4-14(9-13)16(17,18)19/h2-9H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2513 kcal/mol

Physical Properties
Molecular Weight: 293.288 g/mol	logS: -4.82938	SlogP: 4.52172	Reactive groups: 0

Topological Properties
Globularity: 0.0487047	Sterimol/B1: 3.50876	Sterimol/B2: 3.61684	Sterimol/B3: 3.61852
Sterimol/B4: 5.22339	Sterimol/L: 16.9766

Surface and Volume Properties
Accessible surface: 529.129	Positive charged surface: 244.209	Negative charged surface: 284.92	Volume: 261.5
Hydrophobic surface: 378.38	Hydrophilic surface: 150.749

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.