MMsINC Database Search


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MMsINC code: MMs00586335

Type: Neutral
Formula: C₁₃H₁₆BrNO

SMILES:

Brc1ccc(cc1)C(=O)N1CCCCC1C

InChI:

InChI=1/C13H16BrNO/c1-10-4-2-3-9-15(10)13(16)11-5-7-12(14)8-6-11/h5-8,10H,2-4,9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8379 kcal/mol

Physical Properties
Molecular Weight: 282.181 g/mol	logS: -3.59677	SlogP: 3.4637	Reactive groups: 0

Topological Properties
Globularity: 0.0960613	Sterimol/B1: 1.969	Sterimol/B2: 2.6339	Sterimol/B3: 3.64587
Sterimol/B4: 6.63406	Sterimol/L: 13.7813

Surface and Volume Properties
Accessible surface: 453.235	Positive charged surface: 252.135	Negative charged surface: 201.1	Volume: 240.75
Hydrophobic surface: 416.404	Hydrophilic surface: 36.831

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.