MMsINC Database Search


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MMsINC code: MMs00183951

Type: Tautomer
Formula: C₁₉H₁₆BrNO₄

SMILES:

Brc1ccc(cc1)C(=O)C1C(N(C)C(=O)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H16BrNO4/c1-21-16(11-5-9-14(25-2)10-6-11)15(18(23)19(21)24)17(22)12-3-7-13(20)8-4-12/h3-10,15-16H,1-2H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7453 kcal/mol

Physical Properties
Molecular Weight: 402.244 g/mol	logS: -4.90171	SlogP: 3.1345	Reactive groups: 0

Topological Properties
Globularity: 0.245386	Sterimol/B1: 2.75326	Sterimol/B2: 4.75515	Sterimol/B3: 5.17499
Sterimol/B4: 6.96292	Sterimol/L: 14.3727

Surface and Volume Properties
Accessible surface: 565.118	Positive charged surface: 312.289	Negative charged surface: 252.829	Volume: 329.5
Hydrophobic surface: 449.147	Hydrophilic surface: 115.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00183950
ASINEX-ZINC00827903