MMsINC Database Search


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MMsINC code: MMs02548436

Type: Ionized
Formula: C₈H₆BrO₃-

SMILES:

Brc1cc(ccc1)C(O)C(=O)[O-]

InChI:

InChI=1/C8H7BrO3/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4604 kcal/mol

Physical Properties
Molecular Weight: 230.037 g/mol	logS: -2.50258	SlogP: 0.3279	Reactive groups: 0

Topological Properties
Globularity: 0.0901797	Sterimol/B1: 2.48825	Sterimol/B2: 2.77798	Sterimol/B3: 3.2991
Sterimol/B4: 6.2268	Sterimol/L: 10.201

Surface and Volume Properties
Accessible surface: 354.707	Positive charged surface: 124.688	Negative charged surface: 230.018	Volume: 167
Hydrophobic surface: 236.274	Hydrophilic surface: 118.433

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02548435
OAKWOOD-ZINC04241859