MMsINC Database Search


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MMsINC code: MMs00677356

Type: Neutral
Formula: C₁₇H₁₁BrO₄

SMILES:

Brc1ccc(cc1)C(=O)COc1cc2OC(=O)C=Cc2cc1

InChI:

InChI=1/C17H11BrO4/c18-13-5-1-11(2-6-13)15(19)10-21-14-7-3-12-4-8-17(20)22-16(12)9-14/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5331 kcal/mol

Physical Properties
Molecular Weight: 359.175 g/mol	logS: -6.01102	SlogP: 3.643	Reactive groups: 0

Topological Properties
Globularity: 0.00249036	Sterimol/B1: 2.3743	Sterimol/B2: 2.37579	Sterimol/B3: 2.65021
Sterimol/B4: 5.52774	Sterimol/L: 18.7434

Surface and Volume Properties
Accessible surface: 550.019	Positive charged surface: 231.46	Negative charged surface: 318.559	Volume: 286.875
Hydrophobic surface: 441.545	Hydrophilic surface: 108.474

Pharmacophoric Properties
Hydrogen bond donors: 0	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.