MMsINC Database Search


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MMsINC code: MMs00513776

Type: Neutral
Formula: C₂₁H₁₈F₃NO₃

SMILES:

FC(F)(F)c1ccccc1-n1c(ccc1CCC(O)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C21H18F3NO3/c1-28-16-10-6-14(7-11-16)18-12-8-15(9-13-20(26)27)25(18)19-5-3-2-4-17(19)21(22,23)24/h2-8,10-12H,9,13H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.223 kcal/mol

Physical Properties
Molecular Weight: 389.373 g/mol	logS: -5.11379	SlogP: 5.50037	Reactive groups: 0

Topological Properties
Globularity: 0.138125	Sterimol/B1: 2.95154	Sterimol/B2: 5.17618	Sterimol/B3: 5.82958
Sterimol/B4: 6.11637	Sterimol/L: 16.822

Surface and Volume Properties
Accessible surface: 589.277	Positive charged surface: 334.937	Negative charged surface: 254.34	Volume: 343.75
Hydrophobic surface: 409.394	Hydrophilic surface: 179.883

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

MMs00513777
CHEMBLOCK-ZINC01072866