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CHEMBLOCK-ZINC03623655

MMsINC code: MMs00538534

Type: Ionized
Formula: C₁₉H₁₉BrNO₄-

SMILES:

Brc1cc(ccc1)C(=O)NC(CC(=O)[O-])c1ccc(OCCC)cc1

InChI:

InChI=1/C19H20BrNO4/c1-2-10-25-16-8-6-13(7-9-16)17(12-18(22)23)21-19(24)14-4-3-5-15(20)11-14/h3-9,11,17H,2,10,12H2,1H3,(H,21,24)(H,22,23)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9663 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.268 g/mol	logS: -5.10687	SlogP: 2.9445	Reactive groups: 0

Topological Properties
Globularity: 0.0887198	Sterimol/B1: 3.7557	Sterimol/B2: 4.53514	Sterimol/B3: 4.84075
Sterimol/B4: 7.91151	Sterimol/L: 17.9106

Surface and Volume Properties
Accessible surface: 655.061	Positive charged surface: 328.728	Negative charged surface: 326.334	Volume: 347.875
Hydrophobic surface: 507.455	Hydrophilic surface: 147.606

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

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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Parent related molecule:

MMs00538533
CHEMBLOCK-ZINC03623655