MMsINC Database Search


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MMsINC code: MMs00183127

Type: Neutral
Formula: C₁₇H₂₄BrNO₂

SMILES:

Brc1cc(ccc1OCC(=O)NC1CCCCCCC1)C

InChI:

InChI=1/C17H24BrNO2/c1-13-9-10-16(15(18)11-13)21-12-17(20)19-14-7-5-3-2-4-6-8-14/h9-11,14H,2-8,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.855 kcal/mol

Physical Properties
Molecular Weight: 354.288 g/mol	logS: -5.67372	SlogP: 4.36542	Reactive groups: 0

Topological Properties
Globularity: 0.0486999	Sterimol/B1: 3.62625	Sterimol/B2: 3.6836	Sterimol/B3: 3.96672
Sterimol/B4: 5.60725	Sterimol/L: 17.3656

Surface and Volume Properties
Accessible surface: 588.414	Positive charged surface: 356.387	Negative charged surface: 232.027	Volume: 315.25
Hydrophobic surface: 544.622	Hydrophilic surface: 43.792

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.