MMsINC Database Search


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MMsINC code: MMs02402339

Type: Neutral
Formula: C₉H₉BrO₃

SMILES:

Brc1cc2OC(COc2cc1)CO

InChI:

InChI=1/C9H9BrO3/c10-6-1-2-8-9(3-6)13-7(4-11)5-12-8/h1-3,7,11H,4-5H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6897 kcal/mol

Physical Properties
Molecular Weight: 245.072 g/mol	logS: -2.52233	SlogP: 1.5812	Reactive groups: 0

Topological Properties
Globularity: 0.0407672	Sterimol/B1: 2.84308	Sterimol/B2: 2.90852	Sterimol/B3: 3.48758
Sterimol/B4: 4.81327	Sterimol/L: 12.0507

Surface and Volume Properties
Accessible surface: 393.848	Positive charged surface: 216.009	Negative charged surface: 177.839	Volume: 182.25
Hydrophobic surface: 325.124	Hydrophilic surface: 68.724

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.