MMsINC Database Search


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

MMsINC code: MMs01667231

Type: Neutral
Formula: C₁₉H₁₇BrFNO₃

SMILES:

Brc1cc(\C=C\C(=O)c2ccc(OCC(=O)N(C)C)cc2)c(F)cc1

InChI:

InChI=1/C19H17BrFNO3/c1-22(2)19(24)12-25-16-7-3-13(4-8-16)18(23)10-5-14-11-15(20)6-9-17(14)21/h3-11H,12H2,1-2H3/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.199 kcal/mol

Physical Properties
Molecular Weight: 406.251 g/mol	logS: -5.46584	SlogP: 3.9513	Reactive groups: 1

Topological Properties
Globularity: 0.00455409	Sterimol/B1: 2.37663	Sterimol/B2: 2.51265	Sterimol/B3: 5.46213
Sterimol/B4: 6.47978	Sterimol/L: 19.5565

Surface and Volume Properties
Accessible surface: 638.164	Positive charged surface: 326.538	Negative charged surface: 311.627	Volume: 341.5
Hydrophobic surface: 561.138	Hydrophilic surface: 77.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.