MMsINC Database Search


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

MMsINC code: MMs02990983

Type: Neutral
Formula: C₁₃H₁₃BrO₂

SMILES:

Brc1cc(\C=C\C(=O)C2CC2)c(OC)cc1

InChI:

InChI=1/C13H13BrO2/c1-16-13-7-5-11(14)8-10(13)4-6-12(15)9-2-3-9/h4-9H,2-3H2,1H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.041 kcal/mol

Physical Properties
Molecular Weight: 281.149 g/mol	logS: -3.64524	SlogP: 3.45	Reactive groups: 1

Topological Properties
Globularity: 0.0257436	Sterimol/B1: 2.5671	Sterimol/B2: 2.74514	Sterimol/B3: 2.83359
Sterimol/B4: 8.83115	Sterimol/L: 13.1917

Surface and Volume Properties
Accessible surface: 488.705	Positive charged surface: 255.556	Negative charged surface: 233.149	Volume: 239
Hydrophobic surface: 413.361	Hydrophilic surface: 75.344

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.