MMsINC Database Search


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MMsINC code: MMs01252086

Type: Tautomer
Formula: C₉H₈BrO₃-

SMILES:

Brc1ccc(OC(C(=O)[O-])C)cc1

InChI:

InChI=1/C9H9BrO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6191 kcal/mol

Physical Properties
Molecular Weight: 244.064 g/mol	logS: -3.10915	SlogP: 0.9663	Reactive groups: 0

Topological Properties
Globularity: 0.0994793	Sterimol/B1: 2.36602	Sterimol/B2: 2.81327	Sterimol/B3: 4.68999
Sterimol/B4: 4.72951	Sterimol/L: 13.0038

Surface and Volume Properties
Accessible surface: 397.091	Positive charged surface: 156.594	Negative charged surface: 240.497	Volume: 185.5
Hydrophobic surface: 286.077	Hydrophilic surface: 111.014

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

MMs01252085
ENAMINE-ZINC02581483