MMsINC Database Search


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

MMsINC code: MMs02976689

Type: Neutral
Formula: C₁₆H₁₄BrNO₂

SMILES:

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

InChI:

InChI=1/C16H14BrNO2/c1-11(18-14-6-8-15(19)9-7-14)10-16(20)12-2-4-13(17)5-3-12/h2-9,18-19H,1,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7207 kcal/mol

Physical Properties
Molecular Weight: 332.197 g/mol	logS: -4.45273	SlogP: 4.3533	Reactive groups: 1

Topological Properties
Globularity: 0.124845	Sterimol/B1: 2.19005	Sterimol/B2: 2.19567	Sterimol/B3: 5.01357
Sterimol/B4: 7.74177	Sterimol/L: 15.685

Surface and Volume Properties
Accessible surface: 540.846	Positive charged surface: 255.022	Negative charged surface: 285.824	Volume: 283.125
Hydrophobic surface: 413.948	Hydrophilic surface: 126.898

Pharmacophoric Properties
Hydrogen bond donors: 2	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.