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MMsINC code: MMs01247674

Type: Tautomer
Formula: C₁₀H₉BrO₃

SMILES:

BrC(C(=O)c1ccccc1)CC(O)=O

InChI:

InChI=1/C10H9BrO3/c11-8(6-9(12)13)10(14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8786 kcal/mol

Physical Properties
Molecular Weight: 257.083 g/mol	logS: -2.66108	SlogP: 2.5274	Reactive groups: 1

Topological Properties
Globularity: 0.0713777	Sterimol/B1: 2.83588	Sterimol/B2: 3.07762	Sterimol/B3: 4.44167
Sterimol/B4: 5.48381	Sterimol/L: 12.2367

Surface and Volume Properties
Accessible surface: 394.788	Positive charged surface: 177.877	Negative charged surface: 216.911	Volume: 193.125
Hydrophobic surface: 206.246	Hydrophilic surface: 188.542

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01247673
ENAMINE-ZINC02036158