MMsINC Database Search


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

MMsINC code: MMs00689346

Type: Neutral
Formula: C₁₆H₁₅BrFNO₂

SMILES:

Brc1cc(ccc1OCC(=O)NCc1ccc(F)cc1)C

InChI:

InChI=1/C16H15BrFNO2/c1-11-2-7-15(14(17)8-11)21-10-16(20)19-9-12-3-5-13(18)6-4-12/h2-8H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3325 kcal/mol

Physical Properties
Molecular Weight: 352.203 g/mol	logS: -5.23502	SlogP: 3.85822	Reactive groups: 0

Topological Properties
Globularity: 0.036499	Sterimol/B1: 2.70239	Sterimol/B2: 3.6168	Sterimol/B3: 3.6218
Sterimol/B4: 6.67013	Sterimol/L: 18.0613

Surface and Volume Properties
Accessible surface: 571.834	Positive charged surface: 286.738	Negative charged surface: 285.096	Volume: 289.125
Hydrophobic surface: 515.006	Hydrophilic surface: 56.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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.