MMsINC Database Search


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MMsINC code: MMs00597482

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C15H14BrNO2/c1-2-19-14-8-6-13(7-9-14)17-15(18)11-4-3-5-12(16)10-11/h3-10H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6576 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.82285	SlogP: 4.1001	Reactive groups: 0

Topological Properties
Globularity: 0.0153086	Sterimol/B1: 2.71581	Sterimol/B2: 3.07539	Sterimol/B3: 3.39178
Sterimol/B4: 5.04212	Sterimol/L: 17.1346

Surface and Volume Properties
Accessible surface: 533.622	Positive charged surface: 268.655	Negative charged surface: 264.967	Volume: 272.625
Hydrophobic surface: 465.78	Hydrophilic surface: 67.842

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.