MMsINC Database Search


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MMsINC code: MMs00283495

Type: Neutral
Formula: C₁₇H₁₁Br₂O+

SMILES:

Brc1ccc(cc1)-c1[o+]c(ccc1)-c1ccc(Br)cc1

InChI:

InChI=1/C17H11Br2O/c18-14-8-4-12(5-9-14)16-2-1-3-17(20-16)13-6-10-15(19)11-7-13/h1-11H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4239 kcal/mol

Physical Properties
Molecular Weight: 391.082 g/mol	logS: -8.22892	SlogP: 6.4197	Reactive groups: 0

Topological Properties
Globularity: 9.69026e-07	Sterimol/B1: 2.16903	Sterimol/B2: 2.1698	Sterimol/B3: 2.56461
Sterimol/B4: 7.6816	Sterimol/L: 16.7308

Surface and Volume Properties
Accessible surface: 542.454	Positive charged surface: 167.412	Negative charged surface: 363.971	Volume: 294.75
Hydrophobic surface: 526.775	Hydrophilic surface: 15.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.