MMsINC Database Search


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

MMsINC code: MMs00735705

Type: Neutral
Formula: C₁₅H₁₄Br₂O₂

SMILES:

Brc1ccccc1OCCCOc1ccccc1Br

InChI:

InChI=1/C15H14Br2O2/c16-12-6-1-3-8-14(12)18-10-5-11-19-15-9-4-2-7-13(15)17/h1-4,6-9H,5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6272 kcal/mol

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

Topological Properties
Globularity: 0.00769567	Sterimol/B1: 2.37231	Sterimol/B2: 2.37924	Sterimol/B3: 2.56388
Sterimol/B4: 6.82258	Sterimol/L: 17.0171

Surface and Volume Properties
Accessible surface: 568.376	Positive charged surface: 252.153	Negative charged surface: 316.223	Volume: 295.625
Hydrophobic surface: 566.795	Hydrophilic surface: 1.581

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.