MMsINC Database Search


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MMsINC code: MMs01655313

Type: Neutral
Formula: C₁₈H₁₂F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C18H12F3NO/c19-18(20,21)14-8-4-12(5-9-14)6-10-15-11-7-13-2-1-3-16(23)17(13)22-15/h1-11,23H/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.218 kcal/mol

Physical Properties
Molecular Weight: 315.294 g/mol	logS: -5.06822	SlogP: 5.4411	Reactive groups: 0

Topological Properties
Globularity: 0.00495741	Sterimol/B1: 2.2545	Sterimol/B2: 2.74972	Sterimol/B3: 4.06282
Sterimol/B4: 4.98704	Sterimol/L: 17.1943

Surface and Volume Properties
Accessible surface: 542.656	Positive charged surface: 232.178	Negative charged surface: 304.943	Volume: 278.5
Hydrophobic surface: 373.029	Hydrophilic surface: 169.627

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.