MMsINC Database Search


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MMsINC code: MMs02319695

Type: Neutral
Formula: C₁₆H₁₄BrNO₂

SMILES:

Brc1ccc(NC(=O)CCC(=O)c2ccccc2)cc1

InChI:

InChI=1/C16H14BrNO2/c17-13-6-8-14(9-7-13)18-16(20)11-10-15(19)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6176 kcal/mol

Physical Properties
Molecular Weight: 332.197 g/mol	logS: -4.54045	SlogP: 4.0507	Reactive groups: 0

Topological Properties
Globularity: 0.0139009	Sterimol/B1: 2.46086	Sterimol/B2: 2.9246	Sterimol/B3: 3.25911
Sterimol/B4: 5.00592	Sterimol/L: 18.441

Surface and Volume Properties
Accessible surface: 544.753	Positive charged surface: 264.437	Negative charged surface: 280.317	Volume: 281.375
Hydrophobic surface: 469.769	Hydrophilic surface: 74.984

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.