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MMsINC code: MMs02711208

Type: Ionized
Formula: C₁₇H₁₀BrClFN₂O₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4649 kcal/mol

Physical Properties
Molecular Weight: 440.632 g/mol	logS: -5.86977	SlogP: 2.8403	Reactive groups: 0

Topological Properties
Globularity: 0.154418	Sterimol/B1: 2.75418	Sterimol/B2: 4.46524	Sterimol/B3: 4.48214
Sterimol/B4: 7.51716	Sterimol/L: 16.0757

Surface and Volume Properties
Accessible surface: 582.284	Positive charged surface: 208.731	Negative charged surface: 373.553	Volume: 326.875
Hydrophobic surface: 443.651	Hydrophilic surface: 138.633

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02711207
PUBCHEM-ZINC00596737