MMsINC Database Search


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MMsINC code: MMs02671849

Type: Neutral
Formula: C₁₅H₁₀BrO+

SMILES:

Brc1ccc(cc1)-c1[o+]c2c(cc1)cccc2

InChI:

InChI=1/C15H10BrO/c16-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)17-15/h1-10H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3055 kcal/mol

Physical Properties
Molecular Weight: 286.148 g/mol	logS: -6.59003	SlogP: 5.1434	Reactive groups: 0

Topological Properties
Globularity: 4.87939e-07	Sterimol/B1: 2.16514	Sterimol/B2: 2.16686	Sterimol/B3: 3.8555
Sterimol/B4: 4.66526	Sterimol/L: 15.5119

Surface and Volume Properties
Accessible surface: 463.883	Positive charged surface: 186.757	Negative charged surface: 266.054	Volume: 236.625
Hydrophobic surface: 447.06	Hydrophilic surface: 16.823

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.