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MMsINC code: MMs02856293

Type: Neutral
Formula: C₁₁H₁₃BrO₃

SMILES:

Brc1ccc(cc1)C1(OC(CO1)CO)C

InChI:

InChI=1/C11H13BrO3/c1-11(14-7-10(6-13)15-11)8-2-4-9(12)5-3-8/h2-5,10,13H,6-7H2,1H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7974 kcal/mol

Physical Properties
Molecular Weight: 273.126 g/mol	logS: -3.06358	SlogP: 2.341	Reactive groups: 0

Topological Properties
Globularity: 0.149897	Sterimol/B1: 2.27621	Sterimol/B2: 2.34167	Sterimol/B3: 5.10982
Sterimol/B4: 5.34162	Sterimol/L: 13.4107

Surface and Volume Properties
Accessible surface: 444.626	Positive charged surface: 249.863	Negative charged surface: 194.763	Volume: 217.625
Hydrophobic surface: 362.537	Hydrophilic surface: 82.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.