MMsINC Database Search


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MMsINC code: MMs01420864

Type: Neutral
Formula: C₁₆H₁₄F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H14F3NO/c1-11(12-5-3-2-4-6-12)20-15(21)13-7-9-14(10-8-13)16(17,18)19/h2-11H,1H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5489 kcal/mol

Physical Properties
Molecular Weight: 293.288 g/mol	logS: -4.68267	SlogP: 4.6034	Reactive groups: 0

Topological Properties
Globularity: 0.0580285	Sterimol/B1: 2.28065	Sterimol/B2: 2.30823	Sterimol/B3: 4.66483
Sterimol/B4: 6.41593	Sterimol/L: 15.5002

Surface and Volume Properties
Accessible surface: 517.799	Positive charged surface: 225.753	Negative charged surface: 292.046	Volume: 263.5
Hydrophobic surface: 360.612	Hydrophilic surface: 157.187

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