MMsINC Database Search


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MMsINC code: MMs03068078

Type: Ionized
Formula: C₁₉H₁₇BrNO₂-

SMILES:

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

InChI:

InChI=1/C19H18BrNO2/c1-11(2)12-7-8-17-14(9-12)15(10-18(22)23)19(21-17)13-5-3-4-6-16(13)20/h3-9,11,21H,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)=60.0729 kcal/mol

Physical Properties
Molecular Weight: 371.254 g/mol	logS: -6.95603	SlogP: 4.01317	Reactive groups: 0

Topological Properties
Globularity: 0.0688679	Sterimol/B1: 2.82724	Sterimol/B2: 4.3153	Sterimol/B3: 4.50099
Sterimol/B4: 5.94645	Sterimol/L: 16.1511

Surface and Volume Properties
Accessible surface: 572.953	Positive charged surface: 283.063	Negative charged surface: 285.521	Volume: 323.875
Hydrophobic surface: 446.162	Hydrophilic surface: 126.791

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

search links for this molecule:

Parent related molecule:

MMs03068077
PUBCHEM-ZINC03745892