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MMsINC code: MMs02711207

Type: Neutral
Formula: C₁₇H₁₁BrClFN₂O₄

SMILES:

Brc1cc(F)c(cc1)CN1C(=O)c2c(N(CC(O)=O)C1=O)cc(Cl)cc2

InChI:

InChI=1/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0674 kcal/mol

Physical Properties
Molecular Weight: 441.64 g/mol	logS: -5.60932	SlogP: 4.175	Reactive groups: 0

Topological Properties
Globularity: 0.150156	Sterimol/B1: 2.54769	Sterimol/B2: 4.00989	Sterimol/B3: 4.91205
Sterimol/B4: 8.40741	Sterimol/L: 15.7099

Surface and Volume Properties
Accessible surface: 574.096	Positive charged surface: 239.984	Negative charged surface: 334.112	Volume: 324.125
Hydrophobic surface: 431.593	Hydrophilic surface: 142.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02711208
PUBCHEM-ZINC00596737