MMsINC Database Search


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MMsINC code: MMs01225468

Type: Tautomer
Formula: C₉H₈BrO₃-

SMILES:

Brc1cc(ccc1OCC(=O)[O-])C

InChI:

InChI=1/C9H9BrO3/c1-6-2-3-8(7(10)4-6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6083 kcal/mol

Physical Properties
Molecular Weight: 244.064 g/mol	logS: -3.25586	SlogP: 0.88622	Reactive groups: 0

Topological Properties
Globularity: 0.0336971	Sterimol/B1: 2.94845	Sterimol/B2: 2.95841	Sterimol/B3: 3.36726
Sterimol/B4: 5.68056	Sterimol/L: 12.2952

Surface and Volume Properties
Accessible surface: 403.34	Positive charged surface: 169.689	Negative charged surface: 233.65	Volume: 189.125
Hydrophobic surface: 304.841	Hydrophilic surface: 98.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01225467
ENAMINE-ZINC00143585