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MMsINC code: MMs03068117

Type: Ionized
Formula: C₂₀H₁₉BrNO₂-

SMILES:

Brc1ccc(cc1)-c1[nH]c2c(cc(cc2)CCCC)c1CC(=O)[O-]

InChI:

InChI=1/C20H20BrNO2/c1-2-3-4-13-5-10-18-16(11-13)17(12-19(23)24)20(22-18)14-6-8-15(21)9-7-14/h5-11,22H,2-4,12H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1824 kcal/mol

Physical Properties
Molecular Weight: 385.281 g/mol	logS: -7.47125	SlogP: 4.23234	Reactive groups: 0

Topological Properties
Globularity: 0.0454768	Sterimol/B1: 2.3902	Sterimol/B2: 4.04186	Sterimol/B3: 4.66321
Sterimol/B4: 5.99387	Sterimol/L: 19.641

Surface and Volume Properties
Accessible surface: 619.62	Positive charged surface: 314.112	Negative charged surface: 300.54	Volume: 342.125
Hydrophobic surface: 506.707	Hydrophilic surface: 112.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03068116
PUBCHEM-ZINC03745956