MMsINC Database Search


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MMsINC code: MMs00669670

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1ccc(cc1)COC(=O)CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H16BrNO4/c1-22-15-8-4-13(5-9-15)17(21)19-10-16(20)23-11-12-2-6-14(18)7-3-12/h2-9H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4325 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -4.84785	SlogP: 3.1973	Reactive groups: 1

Topological Properties
Globularity: 0.0269068	Sterimol/B1: 1.969	Sterimol/B2: 3.61748	Sterimol/B3: 3.61957
Sterimol/B4: 6.21166	Sterimol/L: 21.658

Surface and Volume Properties
Accessible surface: 624.968	Positive charged surface: 339.655	Negative charged surface: 285.313	Volume: 316.875
Hydrophobic surface: 520.599	Hydrophilic surface: 104.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.