MMsINC Database Search


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MMsINC code: MMs00048761

Type: Ionized
Formula: C₁₀H₁₀BrO₄-

SMILES:

Brc1cc(OC)c(OC)cc1CC(=O)[O-]

InChI:

InChI=1/C10H11BrO4/c1-14-8-3-6(4-10(12)13)7(11)5-9(8)15-2/h3,5H,4H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6436 kcal/mol

Physical Properties
Molecular Weight: 274.09 g/mol	logS: -2.86735	SlogP: 0.75867	Reactive groups: 0

Topological Properties
Globularity: 0.0710716	Sterimol/B1: 2.39515	Sterimol/B2: 2.69417	Sterimol/B3: 3.30485
Sterimol/B4: 8.98371	Sterimol/L: 11.8202

Surface and Volume Properties
Accessible surface: 429.652	Positive charged surface: 247.03	Negative charged surface: 182.622	Volume: 210.5
Hydrophobic surface: 333.5	Hydrophilic surface: 96.152

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00048760
APOLLO-ZINC00391762