MMsINC Database Search


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

MMsINC code: MMs00190550

Type: Tautomer
Formula: C₁₇H₁₁BrFNO₃

SMILES:

Brc1ccc(cc1)/C(/O)=C/1\C(NC(=O)C\1=O)c1ccc(F)cc1

InChI:

InChI=1/C17H11BrFNO3/c18-11-5-1-10(2-6-11)15(21)13-14(20-17(23)16(13)22)9-3-7-12(19)8-4-9/h1-8,14,21H,(H,20,23)/b15-13+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4788 kcal/mol

Physical Properties
Molecular Weight: 376.181 g/mol	logS: -5.35396	SlogP: 3.393	Reactive groups: 1

Topological Properties
Globularity: 0.190611	Sterimol/B1: 2.87326	Sterimol/B2: 3.23001	Sterimol/B3: 5.04633
Sterimol/B4: 7.04483	Sterimol/L: 14.7931

Surface and Volume Properties
Accessible surface: 530.67	Positive charged surface: 232.289	Negative charged surface: 298.38	Volume: 291.75
Hydrophobic surface: 398.221	Hydrophilic surface: 132.449

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:

Parent related molecule:

MMs00190548
ASINEX-ZINC00846961