MMsINC Database Search


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MMsINC code: MMs02999209

Type: Neutral
Formula: C₁₇H₁₉BrO

SMILES:

Brc1ccc(cc1)COC(CC)(C)c1ccccc1

InChI:

InChI=1/C17H19BrO/c1-3-17(2,15-7-5-4-6-8-15)19-13-14-9-11-16(18)12-10-14/h4-12H,3,13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1273 kcal/mol

Physical Properties
Molecular Weight: 319.242 g/mol	logS: -5.21556	SlogP: 5.869	Reactive groups: 0

Topological Properties
Globularity: 0.179831	Sterimol/B1: 2.42088	Sterimol/B2: 2.47848	Sterimol/B3: 5.61667
Sterimol/B4: 6.97401	Sterimol/L: 15.6038

Surface and Volume Properties
Accessible surface: 531.229	Positive charged surface: 259.067	Negative charged surface: 272.162	Volume: 292.875
Hydrophobic surface: 489.85	Hydrophilic surface: 41.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.