MMsINC Database Search


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MMsINC code: MMs02687110

Type: Neutral
Formula: C₁₈H₁₂F₃NO

SMILES:

FC(F)(F)c1ccccc1NC(=O)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3396 kcal/mol

Physical Properties
Molecular Weight: 315.294 g/mol	logS: -6.2893	SlogP: 5.4224	Reactive groups: 0

Topological Properties
Globularity: 0.0146924	Sterimol/B1: 2.4923	Sterimol/B2: 3.18937	Sterimol/B3: 4.01783
Sterimol/B4: 4.75261	Sterimol/L: 16.3423

Surface and Volume Properties
Accessible surface: 515.102	Positive charged surface: 211.322	Negative charged surface: 292.708	Volume: 274.75
Hydrophobic surface: 399.88	Hydrophilic surface: 115.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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.