MMsINC Database Search


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MMsINC code: MMs00626967

Type: Neutral
Formula: C₁₆H₁₆F₃NO

SMILES:

FC(F)(F)c1ccc(Oc2ccc(cc2)C(C)(C)C)nc1

InChI:

InChI=1/C16H16F3NO/c1-15(2,3)11-4-7-13(8-5-11)21-14-9-6-12(10-20-14)16(17,18)19/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9389 kcal/mol

Physical Properties
Molecular Weight: 295.304 g/mol	logS: -5.29684	SlogP: 5.5017	Reactive groups: 0

Topological Properties
Globularity: 0.0781961	Sterimol/B1: 2.40112	Sterimol/B2: 3.99134	Sterimol/B3: 4.07487
Sterimol/B4: 4.8418	Sterimol/L: 15.4278

Surface and Volume Properties
Accessible surface: 517.165	Positive charged surface: 275.058	Negative charged surface: 242.107	Volume: 269.125
Hydrophobic surface: 352.886	Hydrophilic surface: 164.279

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.