MMsINC Database Search


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MMsINC code: MMs00376419

Type: Ionized
Formula: C₉H₈BrO₃-

SMILES:

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

InChI:

InChI=1/C9H9BrO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4979 kcal/mol

Physical Properties
Molecular Weight: 244.064 g/mol	logS: -3.08271	SlogP: 1.2113	Reactive groups: 0

Topological Properties
Globularity: 0.0180688	Sterimol/B1: 2.38347	Sterimol/B2: 2.38406	Sterimol/B3: 3.78237
Sterimol/B4: 5.26508	Sterimol/L: 12.7495

Surface and Volume Properties
Accessible surface: 396.9	Positive charged surface: 174.611	Negative charged surface: 222.289	Volume: 188
Hydrophobic surface: 283.966	Hydrophilic surface: 112.934

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:

MMs00376418
ASINEX-ZINC04837916