MMsINC Database Search


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MMsINC code: MMs03147412

Type: Neutral
Formula: C₁₅H₁₅BrO₂

SMILES:

Brc1cc(ccc1O)C(C)(C)c1ccc(O)cc1

InChI:

InChI=1/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0806 kcal/mol

Physical Properties
Molecular Weight: 307.187 g/mol	logS: -4.89819	SlogP: 4.1862	Reactive groups: 0

Topological Properties
Globularity: 0.229685	Sterimol/B1: 2.11241	Sterimol/B2: 2.61778	Sterimol/B3: 5.2303
Sterimol/B4: 7.38069	Sterimol/L: 13.2684

Surface and Volume Properties
Accessible surface: 481.135	Positive charged surface: 247.068	Negative charged surface: 234.067	Volume: 260
Hydrophobic surface: 355.572	Hydrophilic surface: 125.563

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.