MMsINC Database Search


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MMsINC code: MMs00595884

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C15H14BrNO2/c1-19-14-5-3-2-4-12(14)10-17-15(18)11-6-8-13(16)9-7-11/h2-9H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.245 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.43968	SlogP: 3.6541	Reactive groups: 0

Topological Properties
Globularity: 0.134035	Sterimol/B1: 2.21926	Sterimol/B2: 3.06987	Sterimol/B3: 4.9674
Sterimol/B4: 7.07979	Sterimol/L: 15.3937

Surface and Volume Properties
Accessible surface: 532.594	Positive charged surface: 279.758	Negative charged surface: 252.836	Volume: 269.25
Hydrophobic surface: 484.941	Hydrophilic surface: 47.653

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.