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MMsINC code: MMs03070227

Type: Ionized
Formula: C₁₉H₁₇BrNO₃-

SMILES:

Brc1cc(-c2[nH]c3c(cccc3C)c2CC(=O)[O-])c(OCC)cc1

InChI:

InChI=1/C19H18BrNO3/c1-3-24-16-8-7-12(20)9-15(16)19-14(10-17(22)23)13-6-4-5-11(2)18(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)=61.361 kcal/mol

Physical Properties
Molecular Weight: 387.253 g/mol	logS: -5.98973	SlogP: 3.59689	Reactive groups: 0

Topological Properties
Globularity: 0.190007	Sterimol/B1: 2.40636	Sterimol/B2: 2.56235	Sterimol/B3: 5.78418
Sterimol/B4: 9.61684	Sterimol/L: 13.7786

Surface and Volume Properties
Accessible surface: 571.848	Positive charged surface: 279.092	Negative charged surface: 288.526	Volume: 332.875
Hydrophobic surface: 465.217	Hydrophilic surface: 106.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03070226
PUBCHEM-ZINC03752459