MMsINC Database Search


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MMsINC code: MMs00626921

Type: Neutral
Formula: C₁₅H₁₂F₃NO

SMILES:

FC(F)(F)c1ccc(Oc2ccccc2CC=C)nc1

InChI:

InChI=1/C15H12F3NO/c1-2-5-11-6-3-4-7-13(11)20-14-9-8-12(10-19-14)15(16,17)18/h2-4,6-10H,1,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3154 kcal/mol

Physical Properties
Molecular Weight: 279.261 g/mol	logS: -4.43542	SlogP: 4.93267	Reactive groups: 0

Topological Properties
Globularity: 0.145392	Sterimol/B1: 2.15519	Sterimol/B2: 3.12797	Sterimol/B3: 4.06425
Sterimol/B4: 8.40949	Sterimol/L: 12.7804

Surface and Volume Properties
Accessible surface: 489.408	Positive charged surface: 238.286	Negative charged surface: 251.122	Volume: 245.625
Hydrophobic surface: 333.228	Hydrophilic surface: 156.18

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.