MMsINC Database Search


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MMsINC code: MMs00540214

Type: Neutral
Formula: C₂₁H₁₆F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2ccccc2O)c(OCc2ccccc2)cc1

InChI:

InChI=1/C21H16F3NO3/c22-21(23,24)15-10-11-19(28-13-14-6-2-1-3-7-14)17(12-15)25-20(27)16-8-4-5-9-18(16)26/h1-12,26H,13H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.272 kcal/mol

Physical Properties
Molecular Weight: 387.357 g/mol	logS: -5.86775	SlogP: 5.8202	Reactive groups: 0

Topological Properties
Globularity: 0.073428	Sterimol/B1: 3.60679	Sterimol/B2: 3.67816	Sterimol/B3: 4.27574
Sterimol/B4: 10.0383	Sterimol/L: 14.5807

Surface and Volume Properties
Accessible surface: 637.708	Positive charged surface: 306.516	Negative charged surface: 331.193	Volume: 336.25
Hydrophobic surface: 459.948	Hydrophilic surface: 177.76

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.