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MMsINC code: MMs01882475

Type: Ionized
Formula: C₁₂H₁₀BrO₃-

SMILES:

Brc1oc2c(c1CC(=O)[O-])c(cc(c2)C)C

InChI:

InChI=1/C12H11BrO3/c1-6-3-7(2)11-8(5-10(14)15)12(13)16-9(11)4-6/h3-4H,5H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8812 kcal/mol

Physical Properties
Molecular Weight: 282.113 g/mol	logS: -5.47102	SlogP: 2.10451	Reactive groups: 0

Topological Properties
Globularity: 0.061652	Sterimol/B1: 2.80092	Sterimol/B2: 3.40434	Sterimol/B3: 4.66795
Sterimol/B4: 5.52288	Sterimol/L: 11.5276

Surface and Volume Properties
Accessible surface: 425.977	Positive charged surface: 181.135	Negative charged surface: 240.226	Volume: 223.25
Hydrophobic surface: 343.602	Hydrophilic surface: 82.375

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01882474
IBS-ZINC04228014