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MMsINC code: MMs03068365

Type: Ionized
Formula: C₁₉H₁₇BrNO₄-

SMILES:

Brc1cc(-c2[nH]c3c(cc(OC)cc3)c2CC(=O)[O-])c(OCC)cc1

InChI:

InChI=1/C19H18BrNO4/c1-3-25-17-7-4-11(20)8-15(17)19-14(10-18(22)23)13-9-12(24-2)5-6-16(13)21-19/h4-9,21H,3,10H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1755 kcal/mol

Physical Properties
Molecular Weight: 403.252 g/mol	logS: -5.87964	SlogP: 3.29707	Reactive groups: 0

Topological Properties
Globularity: 0.0980926	Sterimol/B1: 2.27873	Sterimol/B2: 2.60415	Sterimol/B3: 4.76962
Sterimol/B4: 9.51481	Sterimol/L: 16.1828

Surface and Volume Properties
Accessible surface: 597.979	Positive charged surface: 324.274	Negative charged surface: 269.694	Volume: 340.5
Hydrophobic surface: 473.018	Hydrophilic surface: 124.961

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03068364
PUBCHEM-ZINC03746305