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MMsINC code: MMs00542902

Type: Tautomer
Formula: C₁₈H₁₅BrO₃

SMILES:

Brc1cc(ccc1)C1CC(=CC(O)=C1C(=O)C)c1occc1

InChI:

InChI=1/C18H15BrO3/c1-11(20)18-15(12-4-2-5-14(19)8-12)9-13(10-16(18)21)17-6-3-7-22-17/h2-8,10,15,21H,9H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6425 kcal/mol

Physical Properties
Molecular Weight: 359.219 g/mol	logS: -4.9787	SlogP: 5.0141	Reactive groups: 1

Topological Properties
Globularity: 0.222863	Sterimol/B1: 3.0301	Sterimol/B2: 3.31049	Sterimol/B3: 5.27553
Sterimol/B4: 7.22346	Sterimol/L: 13.3879

Surface and Volume Properties
Accessible surface: 518.774	Positive charged surface: 237.356	Negative charged surface: 281.418	Volume: 296.875
Hydrophobic surface: 432.581	Hydrophilic surface: 86.193

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00542901
CHEMBLOCK-ZINC04126482