MMsINC Database Search


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

MMsINC code: MMs02307556

Type: Neutral
Formula: C₈H₈BrClO

SMILES:

BrCC(O)c1ccc(Cl)cc1

InChI:

InChI=1/C8H8BrClO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,11H,5H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1855 kcal/mol

Physical Properties
Molecular Weight: 235.508 g/mol	logS: -2.98372	SlogP: 2.8638	Reactive groups: 1

Topological Properties
Globularity: 0.100759	Sterimol/B1: 2.44726	Sterimol/B2: 2.7525	Sterimol/B3: 3.18284
Sterimol/B4: 4.91341	Sterimol/L: 12.7799

Surface and Volume Properties
Accessible surface: 375.346	Positive charged surface: 136.128	Negative charged surface: 239.218	Volume: 175.125
Hydrophobic surface: 247.583	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.