MMsINC Database Search


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MMsINC code: MMs01552453

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1cc(C(OC(C(=O)Nc2ccc(cc2)C)C)=O)c(O)cc1

InChI:

InChI=1/C17H16BrNO4/c1-10-3-6-13(7-4-10)19-16(21)11(2)23-17(22)14-9-12(18)5-8-15(14)20/h3-9,11,20H,1-2H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1749 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -5.29261	SlogP: 3.64712	Reactive groups: 0

Topological Properties
Globularity: 0.0398225	Sterimol/B1: 2.72579	Sterimol/B2: 4.21933	Sterimol/B3: 4.83098
Sterimol/B4: 5.68035	Sterimol/L: 17.7581

Surface and Volume Properties
Accessible surface: 603.495	Positive charged surface: 305.328	Negative charged surface: 298.167	Volume: 314.625
Hydrophobic surface: 479.512	Hydrophilic surface: 123.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.