MMsINC Database Search


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

MMsINC code: MMs00183969

Type: Tautomer
Formula: C₁₈H₁₃BrFNO₃

SMILES:

Brc1ccc(cc1)C(=O)C1C(N(C)C(=O)C1=O)c1ccc(F)cc1

InChI:

InChI=1/C18H13BrFNO3/c1-21-15(10-4-8-13(20)9-5-10)14(17(23)18(21)24)16(22)11-2-6-12(19)7-3-11/h2-9,14-15H,1H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8007 kcal/mol

Physical Properties
Molecular Weight: 390.208 g/mol	logS: -5.14631	SlogP: 3.265	Reactive groups: 0

Topological Properties
Globularity: 0.226755	Sterimol/B1: 2.73221	Sterimol/B2: 4.84837	Sterimol/B3: 5.24479
Sterimol/B4: 5.58141	Sterimol/L: 14.5099

Surface and Volume Properties
Accessible surface: 527.638	Positive charged surface: 242.074	Negative charged surface: 285.564	Volume: 308.625
Hydrophobic surface: 422.551	Hydrophilic surface: 105.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00183967
ASINEX-ZINC00827915