MMsINC Database Search


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MMsINC code: MMs01688967

Type: Neutral
Formula: C₁₅H₁₂F₃NO₂

SMILES:

FC(F)(F)c1ccc(NC(=O)c2ccc(cc2)CO)cc1

InChI:

InChI=1/C15H12F3NO2/c16-15(17,18)12-5-7-13(8-6-12)19-14(21)11-3-1-10(9-20)2-4-11/h1-8,20H,9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3401 kcal/mol

Physical Properties
Molecular Weight: 295.26 g/mol	logS: -4.18244	SlogP: 4.0279	Reactive groups: 0

Topological Properties
Globularity: 0.018037	Sterimol/B1: 2.62748	Sterimol/B2: 2.69732	Sterimol/B3: 2.79702
Sterimol/B4: 5.09506	Sterimol/L: 16.9731

Surface and Volume Properties
Accessible surface: 502.702	Positive charged surface: 235.798	Negative charged surface: 266.904	Volume: 250.625
Hydrophobic surface: 302.097	Hydrophilic surface: 200.605

Pharmacophoric Properties
Hydrogen bond donors: 2	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.