MMsINC Database Search


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MMsINC code: MMs00746695

Type: Neutral
Formula: C₁₉H₁₈BrNO₄

SMILES:

Brc1ccc(cc1)C(=O)COC(=O)C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C19H18BrNO4/c1-13(22)21-17(11-14-5-3-2-4-6-14)19(24)25-12-18(23)15-7-9-16(20)10-8-15/h2-10,17H,11-12H2,1H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1778 kcal/mol

Physical Properties
Molecular Weight: 404.26 g/mol	logS: -5.19765	SlogP: 2.92237	Reactive groups: 0

Topological Properties
Globularity: 0.0222643	Sterimol/B1: 2.2064	Sterimol/B2: 2.67494	Sterimol/B3: 3.37455
Sterimol/B4: 8.91945	Sterimol/L: 19.7803

Surface and Volume Properties
Accessible surface: 637.038	Positive charged surface: 310.893	Negative charged surface: 326.145	Volume: 344.5
Hydrophobic surface: 537.56	Hydrophilic surface: 99.478

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.