MMsINC Database Search


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MMsINC code: MMs02318879

Type: Neutral
Formula: C₈H₅Br₃O

SMILES:

BrC(Br)(Br)C(=O)c1ccccc1

InChI:

InChI=1/C8H5Br3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5504 kcal/mol

Physical Properties
Molecular Weight: 356.839 g/mol	logS: -5.0823	SlogP: 4.1277	Reactive groups: 0

Topological Properties
Globularity: 0.0612769	Sterimol/B1: 3.48515	Sterimol/B2: 3.76915	Sterimol/B3: 3.77303
Sterimol/B4: 4.29423	Sterimol/L: 11.59

Surface and Volume Properties
Accessible surface: 398.474	Positive charged surface: 89.6557	Negative charged surface: 308.818	Volume: 204.375
Hydrophobic surface: 162.735	Hydrophilic surface: 235.739

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.