MMsINC Database Search


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MMsINC code: MMs01584559

Type: Neutral
Formula: C₁₉H₂₀BrNO₄

SMILES:

Brc1ccc(cc1)C(NC(=O)COC(=O)c1ccccc1OC)CC

InChI:

InChI=1/C19H20BrNO4/c1-3-16(13-8-10-14(20)11-9-13)21-18(22)12-25-19(23)15-6-4-5-7-17(15)24-2/h4-11,16H,3,12H2,1-2H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1753 kcal/mol

Physical Properties
Molecular Weight: 406.276 g/mol	logS: -5.37683	SlogP: 3.9775	Reactive groups: 0

Topological Properties
Globularity: 0.0449583	Sterimol/B1: 2.14522	Sterimol/B2: 2.38097	Sterimol/B3: 5.23855
Sterimol/B4: 7.46525	Sterimol/L: 19.2221

Surface and Volume Properties
Accessible surface: 657.109	Positive charged surface: 378.368	Negative charged surface: 278.741	Volume: 349.875
Hydrophobic surface: 571.687	Hydrophilic surface: 85.422

Pharmacophoric Properties
Hydrogen bond donors: 1	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.