MMsINC Database Search


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MMsINC code: MMs02635259

Type: Neutral
Formula: C₁₅H₁₂BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1OC(=O)C

InChI:

InChI=1/C15H12BrNO3/c1-10(18)20-14-5-3-2-4-13(14)17-15(19)11-6-8-12(16)9-7-11/h2-9H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8015 kcal/mol

Physical Properties
Molecular Weight: 334.169 g/mol	logS: -4.79878	SlogP: 3.6267	Reactive groups: 0

Topological Properties
Globularity: 0.0522479	Sterimol/B1: 1.99293	Sterimol/B2: 2.86452	Sterimol/B3: 3.38999
Sterimol/B4: 8.67369	Sterimol/L: 15.484

Surface and Volume Properties
Accessible surface: 521.938	Positive charged surface: 229.344	Negative charged surface: 292.594	Volume: 271.375
Hydrophobic surface: 455.587	Hydrophilic surface: 66.351

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.