MMsINC Database Search


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MMsINC code: MMs02627346

Type: Neutral
Formula: C₁₆H₁₄BrNO

SMILES:

Brc1cc(ccc1)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C16H14BrNO/c17-15-7-3-6-13(10-15)16(19)18-9-8-12-4-1-2-5-14(12)11-18/h1-7,10H,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6089 kcal/mol

Physical Properties
Molecular Weight: 316.198 g/mol	logS: -4.46718	SlogP: 3.91397	Reactive groups: 0

Topological Properties
Globularity: 0.109144	Sterimol/B1: 2.71244	Sterimol/B2: 3.54306	Sterimol/B3: 4.72898
Sterimol/B4: 5.99986	Sterimol/L: 13.2606

Surface and Volume Properties
Accessible surface: 498.617	Positive charged surface: 239.154	Negative charged surface: 259.463	Volume: 269.375
Hydrophobic surface: 464.645	Hydrophilic surface: 33.972

Pharmacophoric Properties
Hydrogen bond donors: 0	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.