MMsINC Database Search


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MMsINC code: MMs00732784

Type: Neutral
Formula: C₁₅H₁₂BrNO₃

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(ccc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0471 kcal/mol

Physical Properties
Molecular Weight: 334.169 g/mol	logS: -4.82699	SlogP: 3.488	Reactive groups: 0

Topological Properties
Globularity: 0.0206397	Sterimol/B1: 2.43269	Sterimol/B2: 3.02986	Sterimol/B3: 3.24337
Sterimol/B4: 6.91802	Sterimol/L: 16.6353

Surface and Volume Properties
Accessible surface: 533.724	Positive charged surface: 270.87	Negative charged surface: 262.855	Volume: 272.375
Hydrophobic surface: 455.531	Hydrophilic surface: 78.193

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.