MMsINC Database Search


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MMsINC code: MMs02201912

Type: Neutral
Formula: C₁₃H₁₂BrNO₃

SMILES:

Brc1cc2c(N(C(CC(=O)C)C)C(=O)C2=O)cc1

InChI:

InChI=1/C13H12BrNO3/c1-7(5-8(2)16)15-11-4-3-9(14)6-10(11)12(17)13(15)18/h3-4,6-7H,5H2,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5422 kcal/mol

Physical Properties
Molecular Weight: 310.147 g/mol	logS: -3.57296	SlogP: 2.346	Reactive groups: 1

Topological Properties
Globularity: 0.270991	Sterimol/B1: 2.00429	Sterimol/B2: 2.55572	Sterimol/B3: 5.90722
Sterimol/B4: 6.83926	Sterimol/L: 13.1395

Surface and Volume Properties
Accessible surface: 473.177	Positive charged surface: 220.336	Negative charged surface: 252.841	Volume: 245.25
Hydrophobic surface: 354.859	Hydrophilic surface: 118.318

Pharmacophoric Properties
Hydrogen bond donors: 0	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.