MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02248044

Type: Neutral
Formula: C₈H₇BrCl₂O

SMILES:

BrCC(O)c1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C8H7BrCl2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,12H,4H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1507 kcal/mol

Physical Properties
Molecular Weight: 269.953 g/mol	logS: -3.71801	SlogP: 3.5172	Reactive groups: 1

Topological Properties
Globularity: 0.0998085	Sterimol/B1: 2.43285	Sterimol/B2: 2.78367	Sterimol/B3: 3.18857
Sterimol/B4: 5.99793	Sterimol/L: 12.802

Surface and Volume Properties
Accessible surface: 395.586	Positive charged surface: 120.877	Negative charged surface: 274.71	Volume: 189.75
Hydrophobic surface: 267.823	Hydrophilic surface: 127.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.