MMsINC Database Search


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MMsINC code: MMs02625521

Type: Neutral
Formula: C₁₃H₁₀BrNO₃

SMILES:

Brc1ccc(NC(=O)c2c(O)cccc2O)cc1

InChI:

InChI=1/C13H10BrNO3/c14-8-4-6-9(7-5-8)15-13(18)12-10(16)2-1-3-11(12)17/h1-7,16-17H,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3284 kcal/mol

Physical Properties
Molecular Weight: 308.131 g/mol	logS: -3.72136	SlogP: 3.1126	Reactive groups: 0

Topological Properties
Globularity: 0.063592	Sterimol/B1: 2.64993	Sterimol/B2: 3.59279	Sterimol/B3: 3.93307
Sterimol/B4: 4.26344	Sterimol/L: 15.7251

Surface and Volume Properties
Accessible surface: 482.137	Positive charged surface: 221.463	Negative charged surface: 260.674	Volume: 240.25
Hydrophobic surface: 357.98	Hydrophilic surface: 124.157

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.