MMsINC Database Search


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MMsINC code: MMs03537170

Type: Neutral
Formula: C₈H₇Br₃O₂

SMILES:

Brc1cc(Br)cc(Br)c1OCCO

InChI:

InChI=1/C8H7Br3O2/c9-5-3-6(10)8(7(11)4-5)13-2-1-12/h3-4,12H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8541 kcal/mol

Physical Properties
Molecular Weight: 374.854 g/mol	logS: -4.50389	SlogP: 3.3452	Reactive groups: 0

Topological Properties
Globularity: 0.0439126	Sterimol/B1: 2.61031	Sterimol/B2: 2.79415	Sterimol/B3: 3.9233
Sterimol/B4: 6.07139	Sterimol/L: 12.9964

Surface and Volume Properties
Accessible surface: 433.946	Positive charged surface: 148.853	Negative charged surface: 285.093	Volume: 222.375
Hydrophobic surface: 384.407	Hydrophilic surface: 49.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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.