MMsINC Database Search


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

MMsINC code: MMs00712388

Type: Neutral
Formula: C₁₃H₁₉BrO₂

SMILES:

BrCCCCCCOc1ccc(OC)cc1

InChI:

InChI=1/C13H19BrO2/c1-15-12-6-8-13(9-7-12)16-11-5-3-2-4-10-14/h6-9H,2-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.414 kcal/mol

Physical Properties
Molecular Weight: 287.197 g/mol	logS: -3.38625	SlogP: 4.0293	Reactive groups: 1

Topological Properties
Globularity: 0.0163827	Sterimol/B1: 2.37446	Sterimol/B2: 2.37853	Sterimol/B3: 2.42561
Sterimol/B4: 5.96503	Sterimol/L: 18.8886

Surface and Volume Properties
Accessible surface: 532.458	Positive charged surface: 345.518	Negative charged surface: 186.94	Volume: 258
Hydrophobic surface: 420.822	Hydrophilic surface: 111.636

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.