MMsINC Database Search


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MMsINC code: MMs00501116

Type: Neutral
Formula: C₁₆H₁₆BrNO

SMILES:

Brc1cc(NC(=O)CCCc2ccccc2)ccc1

InChI:

InChI=1/C16H16BrNO/c17-14-9-5-10-15(12-14)18-16(19)11-4-8-13-6-2-1-3-7-13/h1-3,5-7,9-10,12H,4,8,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7852 kcal/mol

Physical Properties
Molecular Weight: 318.214 g/mol	logS: -4.90387	SlogP: 4.41047	Reactive groups: 0

Topological Properties
Globularity: 0.054728	Sterimol/B1: 3.3259	Sterimol/B2: 3.47211	Sterimol/B3: 4.07074
Sterimol/B4: 4.7087	Sterimol/L: 17.8925

Surface and Volume Properties
Accessible surface: 549.435	Positive charged surface: 278.253	Negative charged surface: 271.182	Volume: 279.625
Hydrophobic surface: 506.662	Hydrophilic surface: 42.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.