MMsINC Database Search


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

MMsINC code: MMs02191557

Type: Neutral
Formula: C₁₅H₁₂BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(OC=C)cc1

InChI:

InChI=1/C15H12BrNO2/c1-2-19-14-9-7-13(8-10-14)17-15(18)11-3-5-12(16)6-4-11/h2-10H,1H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2474 kcal/mol

Physical Properties
Molecular Weight: 318.17 g/mol	logS: -4.66709	SlogP: 4.2237	Reactive groups: 1

Topological Properties
Globularity: 0.0118122	Sterimol/B1: 2.19885	Sterimol/B2: 3.11402	Sterimol/B3: 3.71831
Sterimol/B4: 3.95613	Sterimol/L: 18.7247

Surface and Volume Properties
Accessible surface: 517.415	Positive charged surface: 217.013	Negative charged surface: 300.401	Volume: 264.125
Hydrophobic surface: 439.632	Hydrophilic surface: 77.783

Pharmacophoric Properties
Hydrogen bond donors: 1	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.