MMsINC Database Search


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MMsINC code: MMs02542886

Type: Ionized
Formula: C₁₅H₁₂BrO₄-

SMILES:

Brc1ccccc1OCc1cc(ccc1OC)C(=O)[O-]

InChI:

InChI=1/C15H13BrO4/c1-19-13-7-6-10(15(17)18)8-11(13)9-20-14-5-3-2-4-12(14)16/h2-8H,9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8682 kcal/mol

Physical Properties
Molecular Weight: 336.161 g/mol	logS: -4.57378	SlogP: 2.6666	Reactive groups: 0

Topological Properties
Globularity: 0.008805	Sterimol/B1: 2.3889	Sterimol/B2: 2.3894	Sterimol/B3: 2.47207
Sterimol/B4: 9.16062	Sterimol/L: 14.2138

Surface and Volume Properties
Accessible surface: 524.723	Positive charged surface: 258.306	Negative charged surface: 266.417	Volume: 273.875
Hydrophobic surface: 431.828	Hydrophilic surface: 92.895

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:

MMs02542885
OAKWOOD-ZINC00373417