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MMsINC code: MMs03193400

Type: Neutral
Formula: C₁₂H₁₄BrNO₃

SMILES:

Brc1cc(C(O)=O)c(NC(=O)C(CC)C)cc1

InChI:

InChI=1/C12H14BrNO3/c1-3-7(2)11(15)14-10-5-4-8(13)6-9(10)12(16)17/h4-7H,3H2,1-2H3,(H,14,15)(H,16,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8277 kcal/mol

Physical Properties
Molecular Weight: 300.152 g/mol	logS: -3.57288	SlogP: 3.1319	Reactive groups: 0

Topological Properties
Globularity: 0.0298629	Sterimol/B1: 2.6882	Sterimol/B2: 3.12554	Sterimol/B3: 4.32484
Sterimol/B4: 5.51761	Sterimol/L: 14.8372

Surface and Volume Properties
Accessible surface: 475.815	Positive charged surface: 247.664	Negative charged surface: 228.15	Volume: 244
Hydrophobic surface: 325.905	Hydrophilic surface: 149.91

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03193401
PUBCHEM-ZINC05049382