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MMsINC code: MMs02658639

Type: Neutral
Formula: C₁₇H₁₇BrO

SMILES:

Brc1ccc(cc1)-c1ccc(cc1)C(=O)CC(C)C

InChI:

InChI=1/C17H17BrO/c1-12(2)11-17(19)15-5-3-13(4-6-15)14-7-9-16(18)10-8-14/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2685 kcal/mol

Physical Properties
Molecular Weight: 317.226 g/mol	logS: -6.44613	SlogP: 5.3449	Reactive groups: 0

Topological Properties
Globularity: 0.0188646	Sterimol/B1: 2.38871	Sterimol/B2: 3.25424	Sterimol/B3: 3.63405
Sterimol/B4: 4.8263	Sterimol/L: 18.2696

Surface and Volume Properties
Accessible surface: 526.918	Positive charged surface: 247.864	Negative charged surface: 269.956	Volume: 286.875
Hydrophobic surface: 461.324	Hydrophilic surface: 65.594

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.