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MMsINC code: MMs00845155

Type: Neutral
Formula: C₁₁H₁₂BrNO₄

SMILES:

Brc1cc(OCC(=O)NC(C(O)=O)C)ccc1

InChI:

InChI=1/C11H12BrNO4/c1-7(11(15)16)13-10(14)6-17-9-4-2-3-8(12)5-9/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4661 kcal/mol

Physical Properties
Molecular Weight: 302.124 g/mol	logS: -3.02127	SlogP: 1.4172	Reactive groups: 0

Topological Properties
Globularity: 0.0346584	Sterimol/B1: 2.27233	Sterimol/B2: 2.94826	Sterimol/B3: 3.67945
Sterimol/B4: 6.13899	Sterimol/L: 15.4299

Surface and Volume Properties
Accessible surface: 494.419	Positive charged surface: 242.467	Negative charged surface: 251.951	Volume: 233.375
Hydrophobic surface: 329.68	Hydrophilic surface: 164.739

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00845156
CHEMDIV-ZINC00240008