MMsINC Database Search


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MMsINC code: MMs00109788

Type: Neutral
Formula: C₁₆H₁₄BrNO₃

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C16H14BrNO3/c1-2-21-16(20)13-8-3-4-9-14(13)18-15(19)11-6-5-7-12(17)10-11/h3-10H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.867 kcal/mol

Physical Properties
Molecular Weight: 348.196 g/mol	logS: -5.1542	SlogP: 3.8781	Reactive groups: 0

Topological Properties
Globularity: 0.0371791	Sterimol/B1: 2.47897	Sterimol/B2: 2.97946	Sterimol/B3: 4.0893
Sterimol/B4: 9.14308	Sterimol/L: 14.3795

Surface and Volume Properties
Accessible surface: 558.946	Positive charged surface: 286.649	Negative charged surface: 272.297	Volume: 290.375
Hydrophobic surface: 479.829	Hydrophilic surface: 79.117

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.