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MMsINC code: MMs03068227

Type: Ionized
Formula: C₂₀H₁₉BrNO₂-

SMILES:

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

InChI:

InChI=1/C20H20BrNO2/c1-3-12(2)13-8-9-18-15(10-13)16(11-19(23)24)20(22-18)14-6-4-5-7-17(14)21/h4-10,12,22H,3,11H2,1-2H3,(H,23,24)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7242 kcal/mol

Physical Properties
Molecular Weight: 385.281 g/mol	logS: -7.47125	SlogP: 4.40327	Reactive groups: 0

Topological Properties
Globularity: 0.0621147	Sterimol/B1: 2.45602	Sterimol/B2: 4.35415	Sterimol/B3: 4.54803
Sterimol/B4: 5.81824	Sterimol/L: 17.1844

Surface and Volume Properties
Accessible surface: 593.52	Positive charged surface: 306.684	Negative charged surface: 283.036	Volume: 341.75
Hydrophobic surface: 469.187	Hydrophilic surface: 124.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03068226
PUBCHEM-ZINC03746122