MMsINC Database Search


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MMsINC code: MMs03783082

Type: Neutral
Formula: C₁₂H₈Br₂O₂

SMILES:

Brc1cc(-c2cc(Br)ccc2O)c(O)cc1

InChI:

InChI=1/C12H8Br2O2/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6,15-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.731 kcal/mol

Physical Properties
Molecular Weight: 344.002 g/mol	logS: -5.26814	SlogP: 4.2898	Reactive groups: 0

Topological Properties
Globularity: 0.132886	Sterimol/B1: 3.43068	Sterimol/B2: 3.82597	Sterimol/B3: 4.05459
Sterimol/B4: 4.60014	Sterimol/L: 12.1576

Surface and Volume Properties
Accessible surface: 464.707	Positive charged surface: 166.667	Negative charged surface: 296.712	Volume: 238.375
Hydrophobic surface: 390.744	Hydrophilic surface: 73.963

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.