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MMsINC code: MMs00056746

Type: Tautomer
Formula: C₁₅H₁₀BrClO

SMILES:

Brc1ccc(cc1)C(=O)\C=C/c1ccc(Cl)cc1

InChI:

InChI=1/C15H10BrClO/c16-13-6-4-12(5-7-13)15(18)10-3-11-1-8-14(17)9-2-11/h1-10H/b10-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3196 kcal/mol

Physical Properties
Molecular Weight: 321.601 g/mol	logS: -5.78819	SlogP: 4.9986	Reactive groups: 1

Topological Properties
Globularity: 0.0409507	Sterimol/B1: 2.097	Sterimol/B2: 3.64245	Sterimol/B3: 4.29661
Sterimol/B4: 4.75662	Sterimol/L: 15.912

Surface and Volume Properties
Accessible surface: 498.155	Positive charged surface: 179.502	Negative charged surface: 318.653	Volume: 261.25
Hydrophobic surface: 485.082	Hydrophilic surface: 13.073

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00056745
APOLLO-ZINC04091617