MMsINC Database Search


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

MMsINC code: MMs00518207

Type: Neutral
Formula: C₉H₇BrO

SMILES:

BrC#CC(O)c1ccccc1

InChI:

InChI=1/C9H7BrO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.64 kcal/mol

Physical Properties
Molecular Weight: 211.058 g/mol	logS: -3.23363	SlogP: 2.17131	Reactive groups: 0

Topological Properties
Globularity: 0.220116	Sterimol/B1: 3.56935	Sterimol/B2: 3.87362	Sterimol/B3: 4.02857
Sterimol/B4: 4.35234	Sterimol/L: 11.513

Surface and Volume Properties
Accessible surface: 378.732	Positive charged surface: 149.963	Negative charged surface: 228.769	Volume: 170.875
Hydrophobic surface: 324.961	Hydrophilic surface: 53.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.