MMsINC Database Search


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MMsINC code: MMs00845632

Type: Neutral
Formula: C₁₅H₁₃BrO₂

SMILES:

Brc1ccc(cc1)C(=O)c1cc(C)c(OC)cc1

InChI:

InChI=1/C15H13BrO2/c1-10-9-12(5-8-14(10)18-2)15(17)11-3-6-13(16)7-4-11/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2459 kcal/mol

Physical Properties
Molecular Weight: 305.171 g/mol	logS: -4.75893	SlogP: 3.99712	Reactive groups: 0

Topological Properties
Globularity: 0.0404903	Sterimol/B1: 2.06422	Sterimol/B2: 2.24196	Sterimol/B3: 3.80114
Sterimol/B4: 6.82909	Sterimol/L: 15.7071

Surface and Volume Properties
Accessible surface: 494.237	Positive charged surface: 254.934	Negative charged surface: 239.303	Volume: 257.375
Hydrophobic surface: 456.291	Hydrophilic surface: 37.946

Pharmacophoric Properties
Hydrogen bond donors: 0	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.