MMsINC Database Search


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MMsINC code: MMs00193817

Type: Tautomer
Formula: C₁₉H₁₆BrNO₄

SMILES:

Brc1ccc(cc1)C1N(C)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H16BrNO4/c1-21-16(11-3-7-13(20)8-4-11)15(18(23)19(21)24)17(22)12-5-9-14(25-2)10-6-12/h3-10,16,23H,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7096 kcal/mol

Physical Properties
Molecular Weight: 402.244 g/mol	logS: -5.00337	SlogP: 3.7613	Reactive groups: 1

Topological Properties
Globularity: 0.20094	Sterimol/B1: 2.24525	Sterimol/B2: 3.57707	Sterimol/B3: 6.57165
Sterimol/B4: 8.67019	Sterimol/L: 14.8225

Surface and Volume Properties
Accessible surface: 599.968	Positive charged surface: 327.548	Negative charged surface: 272.419	Volume: 334
Hydrophobic surface: 479.595	Hydrophilic surface: 120.373

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00193816
ASINEX-ZINC00853443