MMsINC Database Search


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MMsINC code: MMs00591363

Type: Neutral
Formula: C₁₆H₁₆BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1ccc(OC(C)C)cc1

InChI:

InChI=1/C16H16BrNO2/c1-11(2)20-13-9-7-12(8-10-13)18-16(19)14-5-3-4-6-15(14)17/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1624 kcal/mol

Physical Properties
Molecular Weight: 334.213 g/mol	logS: -5.15006	SlogP: 4.4886	Reactive groups: 0

Topological Properties
Globularity: 0.0231761	Sterimol/B1: 2.18764	Sterimol/B2: 3.79412	Sterimol/B3: 4.46845
Sterimol/B4: 4.66884	Sterimol/L: 17.2433

Surface and Volume Properties
Accessible surface: 539.795	Positive charged surface: 283.356	Negative charged surface: 256.439	Volume: 286.25
Hydrophobic surface: 469.892	Hydrophilic surface: 69.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.