MMsINC Database Search


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MMsINC code: MMs01484353

Type: Neutral
Formula: C₁₄H₁₁BrO₆

SMILES:

Brc1cc(C(OCc2oc(cc2)C(OC)=O)=O)c(O)cc1

InChI:

InChI=1/C14H11BrO6/c1-19-14(18)12-5-3-9(21-12)7-20-13(17)10-6-8(15)2-4-11(10)16/h2-6,16H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5352 kcal/mol

Physical Properties
Molecular Weight: 355.14 g/mol	logS: -4.54917	SlogP: 3.1577	Reactive groups: 0

Topological Properties
Globularity: 0.0730802	Sterimol/B1: 2.46971	Sterimol/B2: 4.02361	Sterimol/B3: 5.25872
Sterimol/B4: 5.90323	Sterimol/L: 16.3389

Surface and Volume Properties
Accessible surface: 557.776	Positive charged surface: 296.864	Negative charged surface: 260.912	Volume: 274.75
Hydrophobic surface: 419.517	Hydrophilic surface: 138.259

Pharmacophoric Properties
Hydrogen bond donors: 1	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.