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MMsINC code: MMs00672423

Type: Neutral
Formula: C₂₁H₁₈F₃NO₂

SMILES:

FC(F)(F)c1cc(-n2c(ccc2CCC(O)=O)-c2ccc(cc2)C)ccc1

InChI:

InChI=1/C21H18F3NO2/c1-14-5-7-15(8-6-14)19-11-9-17(10-12-20(26)27)25(19)18-4-2-3-16(13-18)21(22,23)24/h2-9,11,13H,10,12H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0328 kcal/mol

Physical Properties
Molecular Weight: 373.374 g/mol	logS: -5.53733	SlogP: 5.80019	Reactive groups: 0

Topological Properties
Globularity: 0.120043	Sterimol/B1: 3.95318	Sterimol/B2: 4.48596	Sterimol/B3: 5.26908
Sterimol/B4: 6.47514	Sterimol/L: 16.2795

Surface and Volume Properties
Accessible surface: 596.939	Positive charged surface: 297.63	Negative charged surface: 299.309	Volume: 336.625
Hydrophobic surface: 395.121	Hydrophilic surface: 201.818

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00672424
CHEMBRIDGE-ZINC01150743