MMsINC Database Search


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

MMsINC code: MMs02242764

Type: Neutral
Formula: C₁₅H₁₄Br₂O₂

SMILES:

Brc1ccc(OCCCOc2ccc(Br)cc2)cc1

InChI:

InChI=1/C15H14Br2O2/c16-12-2-6-14(7-3-12)18-10-1-11-19-15-8-4-13(17)5-9-15/h2-9H,1,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3642 kcal/mol

Physical Properties
Molecular Weight: 386.083 g/mol	logS: -5.66253	SlogP: 5.0595	Reactive groups: 0

Topological Properties
Globularity: 0.0074357	Sterimol/B1: 2.37464	Sterimol/B2: 2.37708	Sterimol/B3: 2.56421
Sterimol/B4: 5.33086	Sterimol/L: 19.8142

Surface and Volume Properties
Accessible surface: 575.442	Positive charged surface: 247.951	Negative charged surface: 327.491	Volume: 294.75
Hydrophobic surface: 562.849	Hydrophilic surface: 12.593

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.