MMsINC Database Search


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

MMsINC code: MMs00412717

Type: Neutral
Formula: C₁₆H₁₃BrFNO₃

SMILES:

Brc1cc(ccc1)C(=O)NC(CC(O)=O)c1ccc(F)cc1

InChI:

InChI=1/C16H13BrFNO3/c17-12-3-1-2-11(8-12)16(22)19-14(9-15(20)21)10-4-6-13(18)7-5-10/h1-8,14H,9H2,(H,19,22)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8737 kcal/mol

Physical Properties
Molecular Weight: 366.186 g/mol	logS: -4.56204	SlogP: 3.6295	Reactive groups: 0

Topological Properties
Globularity: 0.172181	Sterimol/B1: 2.83817	Sterimol/B2: 3.94627	Sterimol/B3: 5.89903
Sterimol/B4: 7.86769	Sterimol/L: 13.458

Surface and Volume Properties
Accessible surface: 556.423	Positive charged surface: 241.843	Negative charged surface: 314.58	Volume: 292.125
Hydrophobic surface: 439.838	Hydrophilic surface: 116.585

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00412718
ASINEX-ZINC04954399