MMsINC Database Search


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MMsINC code: MMs01492682

Type: Neutral
Formula: C₁₄H₁₁BrO₄

SMILES:

Brc1ccc(cc1)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C14H11BrO4/c15-10-3-1-9(2-4-10)8-19-14(18)12-6-5-11(16)7-13(12)17/h1-7,16-17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1031 kcal/mol

Physical Properties
Molecular Weight: 323.142 g/mol	logS: -3.901	SlogP: 3.4837	Reactive groups: 0

Topological Properties
Globularity: 0.0646729	Sterimol/B1: 2.52404	Sterimol/B2: 3.78274	Sterimol/B3: 4.67032
Sterimol/B4: 4.82535	Sterimol/L: 16.0851

Surface and Volume Properties
Accessible surface: 513.089	Positive charged surface: 252.943	Negative charged surface: 260.146	Volume: 255.75
Hydrophobic surface: 382.571	Hydrophilic surface: 130.518

Pharmacophoric Properties
Hydrogen bond donors: 2	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.