MMsINC Database Search


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MMsINC code: MMs01424866

Type: Neutral
Formula: C₁₈H₂₀BrNO₃

SMILES:

Brc1cc(OCCCC(=O)NCc2ccc(OC)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5215 kcal/mol

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

Topological Properties
Globularity: 0.0274698	Sterimol/B1: 2.99031	Sterimol/B2: 4.17349	Sterimol/B3: 4.50352
Sterimol/B4: 5.91287	Sterimol/L: 21.0557

Surface and Volume Properties
Accessible surface: 652.444	Positive charged surface: 387.732	Negative charged surface: 264.712	Volume: 331.5
Hydrophobic surface: 582.483	Hydrophilic surface: 69.961

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.