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MMsINC code: MMs00967431

Type: Neutral
Formula: C₁₇H₁₂ClFN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C17H12ClFN2O3/c18-9-1-6-14-12(7-9)13(16(21-14)17(23)24)8-15(22)20-11-4-2-10(19)3-5-11/h1-7,21H,8H2,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6965 kcal/mol

Physical Properties
Molecular Weight: 346.745 g/mol	logS: -4.85783	SlogP: 3.83977	Reactive groups: 0

Topological Properties
Globularity: 0.114737	Sterimol/B1: 3.21389	Sterimol/B2: 4.4806	Sterimol/B3: 5.71788
Sterimol/B4: 6.96374	Sterimol/L: 14.7377

Surface and Volume Properties
Accessible surface: 560.98	Positive charged surface: 267.296	Negative charged surface: 289.659	Volume: 292.25
Hydrophobic surface: 415.017	Hydrophilic surface: 145.963

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00967432
CHEMDIV-ZINC04920224