MMsINC Database Search


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MMsINC code: MMs02366965

Type: Neutral
Formula: C₈H₆BrClO₃

SMILES:

Brc1cc(C(OC)=O)c(O)c(Cl)c1

InChI:

InChI=1/C8H6BrClO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9104 kcal/mol

Physical Properties
Molecular Weight: 265.49 g/mol	logS: -3.22934	SlogP: 2.5947	Reactive groups: 0

Topological Properties
Globularity: 0.0174687	Sterimol/B1: 2.34136	Sterimol/B2: 2.40593	Sterimol/B3: 4.46502
Sterimol/B4: 5.18872	Sterimol/L: 11.3281

Surface and Volume Properties
Accessible surface: 395.707	Positive charged surface: 175.014	Negative charged surface: 220.692	Volume: 185.75
Hydrophobic surface: 324.766	Hydrophilic surface: 70.941

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.