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MMsINC code: MMs00557786

Type: Neutral
Formula: C₂₀H₁₅ClF₃NO₂

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C20H15ClF3NO2/c21-15-6-4-13(5-7-15)18-10-8-16(9-11-19(26)27)25(18)17-3-1-2-14(12-17)20(22,23)24/h1-8,10,12H,9,11H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6928 kcal/mol

Physical Properties
Molecular Weight: 393.792 g/mol	logS: -5.7977	SlogP: 6.14517	Reactive groups: 0

Topological Properties
Globularity: 0.153858	Sterimol/B1: 2.43359	Sterimol/B2: 3.90168	Sterimol/B3: 6.00829
Sterimol/B4: 7.84782	Sterimol/L: 16.4334

Surface and Volume Properties
Accessible surface: 592.947	Positive charged surface: 251.37	Negative charged surface: 341.576	Volume: 332.625
Hydrophobic surface: 392.96	Hydrophilic surface: 199.987

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

MMs00557787
CHEMBLOCK-ZINC04575323