MMsINC Database Search


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MMsINC code: MMs03714342

Type: Neutral
Formula: C₁₉H₁₉BrO

SMILES:

Brc1ccccc1\C=C\C(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H19BrO/c1-19(2,3)16-11-8-15(9-12-16)18(21)13-10-14-6-4-5-7-17(14)20/h4-13H,1-3H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0456 kcal/mol

Physical Properties
Molecular Weight: 343.264 g/mol	logS: -7.07348	SlogP: 5.6427	Reactive groups: 1

Topological Properties
Globularity: 0.0256043	Sterimol/B1: 2.37516	Sterimol/B2: 4.57612	Sterimol/B3: 4.75015
Sterimol/B4: 4.87407	Sterimol/L: 17.0212

Surface and Volume Properties
Accessible surface: 568.975	Positive charged surface: 265.491	Negative charged surface: 303.484	Volume: 316
Hydrophobic surface: 482.012	Hydrophilic surface: 86.963

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.