MMsINC Database Search


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MMsINC code: MMs02790642

Type: Neutral
Formula: C₁₆H₁₄BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)NC(C(OC)=O)c1ccccc1

InChI:

InChI=1/C16H14BrNO3/c1-21-16(20)14(11-5-3-2-4-6-11)18-15(19)12-7-9-13(17)10-8-12/h2-10,14H,1H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1991 kcal/mol

Physical Properties
Molecular Weight: 348.196 g/mol	logS: -4.79747	SlogP: 3.1887	Reactive groups: 0

Topological Properties
Globularity: 0.106331	Sterimol/B1: 2.27705	Sterimol/B2: 2.51965	Sterimol/B3: 4.69141
Sterimol/B4: 8.33709	Sterimol/L: 15.3882

Surface and Volume Properties
Accessible surface: 559.313	Positive charged surface: 273.617	Negative charged surface: 285.696	Volume: 290.625
Hydrophobic surface: 500.531	Hydrophilic surface: 58.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.