MMsINC Database Search


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MMsINC code: MMs02589667

Type: Neutral
Formula: C₁₉H₂₁BrO₃

SMILES:

Brc1ccccc1C(Oc1ccc(OCCCCCC)cc1)=O

InChI:

InChI=1/C19H21BrO3/c1-2-3-4-7-14-22-15-10-12-16(13-11-15)23-19(21)17-8-5-6-9-18(17)20/h5-6,8-13H,2-4,7,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7887 kcal/mol

Physical Properties
Molecular Weight: 377.278 g/mol	logS: -6.71435	SlogP: 5.6274	Reactive groups: 0

Topological Properties
Globularity: 0.0264172	Sterimol/B1: 3.21991	Sterimol/B2: 3.72951	Sterimol/B3: 4.09206
Sterimol/B4: 4.28846	Sterimol/L: 22.2378

Surface and Volume Properties
Accessible surface: 648.254	Positive charged surface: 386.037	Negative charged surface: 262.217	Volume: 335.5
Hydrophobic surface: 601.837	Hydrophilic surface: 46.417

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.