MMsINC Database Search


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MMsINC code: MMs00748575

Type: Neutral
Formula: C₁₆H₁₆BrNO₂

SMILES:

Brc1cc(NC(=O)c2cc(OCCC)ccc2)ccc1

InChI:

InChI=1/C16H16BrNO2/c1-2-9-20-15-8-3-5-12(10-15)16(19)18-14-7-4-6-13(17)11-14/h3-8,10-11H,2,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4368 kcal/mol

Physical Properties
Molecular Weight: 334.213 g/mol	logS: -5.02462	SlogP: 4.4902	Reactive groups: 0

Topological Properties
Globularity: 0.0147485	Sterimol/B1: 2.67433	Sterimol/B2: 3.31333	Sterimol/B3: 4.96679
Sterimol/B4: 5.35324	Sterimol/L: 18.2386

Surface and Volume Properties
Accessible surface: 563.341	Positive charged surface: 290.826	Negative charged surface: 272.515	Volume: 288.625
Hydrophobic surface: 497.457	Hydrophilic surface: 65.884

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.