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MMsINC code: MMs03144463

Type: Tautomer
Formula: C₁₂H₁₁BrO₄

SMILES:

Brc1ccc(cc1)C(=O)C(C(=O)C)C(OC)=O

InChI:

InChI=1/C12H11BrO4/c1-7(14)10(12(16)17-2)11(15)8-3-5-9(13)6-4-8/h3-6,10H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9602 kcal/mol

Physical Properties
Molecular Weight: 299.12 g/mol	logS: -3.28354	SlogP: 2.01	Reactive groups: 0

Topological Properties
Globularity: 0.0985256	Sterimol/B1: 2.24375	Sterimol/B2: 2.73748	Sterimol/B3: 3.97669
Sterimol/B4: 6.25212	Sterimol/L: 15.0038

Surface and Volume Properties
Accessible surface: 462.618	Positive charged surface: 224.228	Negative charged surface: 238.39	Volume: 235
Hydrophobic surface: 373.104	Hydrophilic surface: 89.514

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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Parent related molecule:

MMs03144462
PUBCHEM-ZINC04639822