MMsINC Database Search


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

MMsINC code: MMs03067412

Type: Neutral
Formula: C₁₆H₁₁BrFNO₂

SMILES:

Brc1cc(ccc1)-c1[nH]c2c(cccc2F)c1CC(O)=O

InChI:

InChI=1/C16H11BrFNO2/c17-10-4-1-3-9(7-10)15-12(8-14(20)21)11-5-2-6-13(18)16(11)19-15/h1-7,19H,8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1427 kcal/mol

Physical Properties
Molecular Weight: 348.171 g/mol	logS: -5.4862	SlogP: 4.36357	Reactive groups: 0

Topological Properties
Globularity: 0.0573902	Sterimol/B1: 2.55813	Sterimol/B2: 2.59149	Sterimol/B3: 3.81562
Sterimol/B4: 7.77043	Sterimol/L: 13.8547

Surface and Volume Properties
Accessible surface: 503.003	Positive charged surface: 217.312	Negative charged surface: 281.95	Volume: 273.375
Hydrophobic surface: 406.095	Hydrophilic surface: 96.908

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03067413
PUBCHEM-ZINC03742501