MMsINC Database Search


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MMsINC code: MMs02687918

Type: Ionized
Formula: C₉H₈BrO₄-

SMILES:

Brc1cc(CO)c(OCC(=O)[O-])cc1

InChI:

InChI=1/C9H9BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0457 kcal/mol

Physical Properties
Molecular Weight: 260.063 g/mol	logS: -2.55296	SlogP: 0.3365	Reactive groups: 0

Topological Properties
Globularity: 0.0475444	Sterimol/B1: 2.5585	Sterimol/B2: 2.9505	Sterimol/B3: 2.95623
Sterimol/B4: 7.26847	Sterimol/L: 12.4884

Surface and Volume Properties
Accessible surface: 413.545	Positive charged surface: 182.945	Negative charged surface: 230.6	Volume: 194.625
Hydrophobic surface: 258.544	Hydrophilic surface: 155.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02687917
PUBCHEM-ZINC00470785