MMsINC Database Search


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

MMsINC code: MMs00014793

Type: Neutral
Formula: C₁₁H₁₃BrO₂

SMILES:

BrCC1OC(OCC1)c1ccccc1

InChI:

InChI=1/C11H13BrO2/c12-8-10-6-7-13-11(14-10)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9826 kcal/mol

Physical Properties
Molecular Weight: 257.127 g/mol	logS: -2.96859	SlogP: 2.9811	Reactive groups: 1

Topological Properties
Globularity: 0.0680047	Sterimol/B1: 2.87511	Sterimol/B2: 3.77257	Sterimol/B3: 4.70062
Sterimol/B4: 4.71827	Sterimol/L: 12.1752

Surface and Volume Properties
Accessible surface: 430.778	Positive charged surface: 237.867	Negative charged surface: 192.91	Volume: 212.875
Hydrophobic surface: 336.17	Hydrophilic surface: 94.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.