MMsINC Database Search


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MMsINC code: MMs02240272

Type: Neutral
Formula: C₁₂H₁₅BrO₃

SMILES:

Brc1cc(C(=O)C(C)C)c(O)c(C)c1OC

InChI:

InChI=1/C12H15BrO3/c1-6(2)10(14)8-5-9(13)12(16-4)7(3)11(8)15/h5-6,15H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3779 kcal/mol

Physical Properties
Molecular Weight: 287.153 g/mol	logS: -3.03998	SlogP: 3.31042	Reactive groups: 0

Topological Properties
Globularity: 0.0700567	Sterimol/B1: 2.5775	Sterimol/B2: 3.35089	Sterimol/B3: 3.51039
Sterimol/B4: 7.14074	Sterimol/L: 13.1872

Surface and Volume Properties
Accessible surface: 458.71	Positive charged surface: 270.725	Negative charged surface: 187.985	Volume: 239.5
Hydrophobic surface: 355.239	Hydrophilic surface: 103.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.