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MMsINC code: MMs03068115

Type: Ionized
Formula: C₂₀H₁₉BrNO₂-

SMILES:

Brc1cc(ccc1)-c1[nH]c2c(cc(cc2)CCCC)c1CC(=O)[O-]

InChI:

InChI=1/C20H20BrNO2/c1-2-3-5-13-8-9-18-16(10-13)17(12-19(23)24)20(22-18)14-6-4-7-15(21)11-14/h4,6-11,22H,2-3,5,12H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9707 kcal/mol

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

Topological Properties
Globularity: 0.0460939	Sterimol/B1: 2.39726	Sterimol/B2: 4.08989	Sterimol/B3: 4.6443
Sterimol/B4: 5.95631	Sterimol/L: 18.5919

Surface and Volume Properties
Accessible surface: 622.62	Positive charged surface: 312.894	Negative charged surface: 304.76	Volume: 343.375
Hydrophobic surface: 506.812	Hydrophilic surface: 115.808

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:

MMs03068114
PUBCHEM-ZINC03745955