MMsINC Database Search


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MMsINC code: MMs02216726

Type: Neutral
Formula: C₁₂H₈Br₂O

SMILES:

Brc1cc(cc(Br)c1O)-c1ccccc1

InChI:

InChI=1/C12H8Br2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7604 kcal/mol

Physical Properties
Molecular Weight: 328.003 g/mol	logS: -5.63009	SlogP: 4.5842	Reactive groups: 0

Topological Properties
Globularity: 0.00336523	Sterimol/B1: 2.097	Sterimol/B2: 2.33825	Sterimol/B3: 5.00505
Sterimol/B4: 5.00586	Sterimol/L: 12.7231

Surface and Volume Properties
Accessible surface: 446.637	Positive charged surface: 135.28	Negative charged surface: 300.285	Volume: 230.25
Hydrophobic surface: 411.664	Hydrophilic surface: 34.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.