MMsINC Database Search


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MMsINC code: MMs00183970

Type: Tautomer
Formula: C₁₈H₁₃BrFNO₃

SMILES:

Brc1ccc(cc1)/C(/O)=C/1\C(N(C)C(=O)C\1=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/h2-9,15,22H,1H3/b16-14+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0173 kcal/mol

Physical Properties
Molecular Weight: 390.208 g/mol	logS: -5.24797	SlogP: 3.7352	Reactive groups: 1

Topological Properties
Globularity: 0.115253	Sterimol/B1: 2.70249	Sterimol/B2: 3.43756	Sterimol/B3: 4.24342
Sterimol/B4: 7.63583	Sterimol/L: 15.0098

Surface and Volume Properties
Accessible surface: 560.256	Positive charged surface: 274.069	Negative charged surface: 286.188	Volume: 310.625
Hydrophobic surface: 463.483	Hydrophilic surface: 96.773

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00183967
ASINEX-ZINC00827915