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MMsINC code: MMs03068154

Type: Ionized
Formula: C₂₀H₁₉BrNO₂-

SMILES:

Brc1ccccc1-c1[nH]c2c(cc(cc2)CCCC)c1CC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5887 kcal/mol

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

Topological Properties
Globularity: 0.0525637	Sterimol/B1: 2.4204	Sterimol/B2: 3.94111	Sterimol/B3: 4.68337
Sterimol/B4: 6.02593	Sterimol/L: 18.1216

Surface and Volume Properties
Accessible surface: 607.293	Positive charged surface: 318.642	Negative charged surface: 284.255	Volume: 342
Hydrophobic surface: 496.243	Hydrophilic surface: 111.05

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:

MMs03068153
PUBCHEM-ZINC03746008