MMsINC Database Search


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MMsINC code: MMs01233174

Type: Neutral
Formula: C₁₅H₁₂F₃NO₂

SMILES:

FC(F)(F)c1ccc(NC(=O)c2cc(OC)ccc2)cc1

InChI:

InChI=1/C15H12F3NO2/c1-21-13-4-2-3-10(9-13)14(20)19-12-7-5-11(6-8-12)15(16,17)18/h2-9H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.425 kcal/mol

Physical Properties
Molecular Weight: 295.26 g/mol	logS: -4.4618	SlogP: 4.2778	Reactive groups: 0

Topological Properties
Globularity: 0.0155942	Sterimol/B1: 2.44358	Sterimol/B2: 2.55392	Sterimol/B3: 2.9556
Sterimol/B4: 5.32885	Sterimol/L: 16.7816

Surface and Volume Properties
Accessible surface: 505.788	Positive charged surface: 247.957	Negative charged surface: 257.83	Volume: 251.75
Hydrophobic surface: 357.051	Hydrophilic surface: 148.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.