MMsINC Database Search


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MMsINC code: MMs02369837

Type: Neutral
Formula: C₁₂H₇Br₃O₂

SMILES:

Brc1c2c(cc(Br)c1OC(=O)C)cc(Br)cc2

InChI:

InChI=1/C12H7Br3O2/c1-6(16)17-12-10(14)5-7-4-8(13)2-3-9(7)11(12)15/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3159 kcal/mol

Physical Properties
Molecular Weight: 422.898 g/mol	logS: -6.88745	SlogP: 5.0526	Reactive groups: 0

Topological Properties
Globularity: 0.0269315	Sterimol/B1: 3.00314	Sterimol/B2: 3.00554	Sterimol/B3: 4.31966
Sterimol/B4: 5.57883	Sterimol/L: 14.4673

Surface and Volume Properties
Accessible surface: 483.035	Positive charged surface: 122.273	Negative charged surface: 349.658	Volume: 262.75
Hydrophobic surface: 453.356	Hydrophilic surface: 29.679

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.