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MMsINC code: MMs01195094

Type: Neutral
Formula: C₁₉H₁₆F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)C(CC(O)=O)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H16F3NO2/c1-23-11-16(14-7-2-3-8-17(14)23)15(10-18(24)25)12-5-4-6-13(9-12)19(20,21)22/h2-9,11,15H,10H2,1H3,(H,24,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4718 kcal/mol

Physical Properties
Molecular Weight: 347.336 g/mol	logS: -4.18059	SlogP: 5.4744	Reactive groups: 0

Topological Properties
Globularity: 0.340952	Sterimol/B1: 2.41506	Sterimol/B2: 2.51181	Sterimol/B3: 7.66276
Sterimol/B4: 7.8286	Sterimol/L: 13.7113

Surface and Volume Properties
Accessible surface: 556.692	Positive charged surface: 285.781	Negative charged surface: 268.115	Volume: 308.5
Hydrophobic surface: 366.638	Hydrophilic surface: 190.054

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01195095
COMGENEX-ZINC06724474