MMsINC Database Search


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MMsINC code: MMs01259769

Type: Neutral
Formula: C₁₈H₂₀BrNO₃

SMILES:

Brc1ccc(OCCCC(=O)NCc2ccccc2OC)cc1

InChI:

InChI=1/C18H20BrNO3/c1-22-17-6-3-2-5-14(17)13-20-18(21)7-4-12-23-16-10-8-15(19)9-11-16/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8949 kcal/mol

Physical Properties
Molecular Weight: 378.266 g/mol	logS: -4.60019	SlogP: 4.1995	Reactive groups: 0

Topological Properties
Globularity: 0.050568	Sterimol/B1: 2.15653	Sterimol/B2: 2.64202	Sterimol/B3: 4.83735
Sterimol/B4: 6.99472	Sterimol/L: 20.6309

Surface and Volume Properties
Accessible surface: 649.06	Positive charged surface: 387.162	Negative charged surface: 261.898	Volume: 331.125
Hydrophobic surface: 590.09	Hydrophilic surface: 58.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.