MMsINC Database Search


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

MMsINC code: MMs00018195

Type: Neutral
Formula: C₁₀H₁₂Br₂O

SMILES:

Brc1ccccc1OCCCCBr

InChI:

InChI=1/C10H12Br2O/c11-7-3-4-8-13-10-6-2-1-5-9(10)12/h1-2,5-6H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4462 kcal/mol

Physical Properties
Molecular Weight: 308.013 g/mol	logS: -4.02272	SlogP: 4.003	Reactive groups: 1

Topological Properties
Globularity: 0.0236453	Sterimol/B1: 2.37419	Sterimol/B2: 2.37631	Sterimol/B3: 2.54674
Sterimol/B4: 6.75067	Sterimol/L: 14.8571

Surface and Volume Properties
Accessible surface: 463.501	Positive charged surface: 205.585	Negative charged surface: 257.917	Volume: 226
Hydrophobic surface: 368.739	Hydrophilic surface: 94.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.